USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 485 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 45 HIS : no HD1:sc= 0 X(o=-1.1,f=-1.1) USER MOD Set 1.2: A 66 HIS : no HE2:sc= -1.08 K(o=-1.1,f=-7.2!) USER MOD Set 2.1: A 20 HIS : no HD1:sc= -0.259 K(o=-0.26,f=-1.6) USER MOD Set 2.2: A 53 HIS : no HE2:sc= 0 X(o=-0.26,f=-0.48) USER MOD Set 3.1: A 17 HIS : no HE2:sc= -0.0204 X(o=-2.1,f=-2.1) USER MOD Set 3.2: A 30 HIS : no HD1:sc= -2.1 K(o=-2.1,f=-3.2) USER MOD Set 4.1: A 5 THR OG1 : rot 170:sc= -0.0531 USER MOD Set 4.2: A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 98:sc= 1.22 USER MOD Single : A 8 ASN : amide:sc= 2.21 K(o=2.2,f=-6.9!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 147:sc= 1.14 (180deg=-0.458!) USER MOD Single : A 12 ASN : amide:sc= -0.391 X(o=-0.39,f=-0.1) USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 1.16 (180deg=1.07) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc=-0.00659 USER MOD Single : A 33 THR OG1 : rot 84:sc= 0.48 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 174:sc= 1.16 (180deg=1.01) USER MOD Single : A 49 CYS SG : rot 180:sc= -0.0777 USER MOD Single : A 50 LYS NZ :NH3+ -163:sc= 0.626 (180deg=0.00191) USER MOD Single : A 51 THR OG1 : rot 145:sc= 1.23 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00232) USER MOD Single : A 55 SER OG : rot -88:sc= 1.53 USER MOD Single : A 56 ASN : amide:sc=-0.00638 X(o=-0.0064,f=-0.0064) USER MOD Single : A 57 ASN : amide:sc= 0.367 K(o=0.37,f=-7.6!) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 CYS SG : rot 180:sc= -0.404 USER MOD Single : A 68 LYS NZ :NH3+ -144:sc= 1.1 (180deg=-0.839) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 9.499 1.545 -9.660 1.00 0.00 N ATOM 14 CA ASP A 2 8.200 1.091 -10.110 1.00 0.00 C ATOM 15 C ASP A 2 7.593 0.083 -9.137 1.00 0.00 C ATOM 16 O ASP A 2 6.372 0.014 -9.022 1.00 0.00 O ATOM 17 CB ASP A 2 8.380 0.442 -11.492 1.00 0.00 C ATOM 18 CG ASP A 2 9.321 -0.759 -11.437 1.00 0.00 C ATOM 19 OD1 ASP A 2 10.407 -0.584 -10.833 1.00 0.00 O ATOM 20 OD2 ASP A 2 8.931 -1.817 -11.965 1.00 0.00 O ATOM 0 HA ASP A 2 7.519 1.940 -10.164 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.409 0.126 -11.874 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.773 1.180 -12.191 1.00 0.00 H new ATOM 25 N VAL A 3 8.438 -0.653 -8.415 1.00 0.00 N ATOM 26 CA VAL A 3 8.069 -1.468 -7.266 1.00 0.00 C ATOM 27 C VAL A 3 8.923 -1.025 -6.072 1.00 0.00 C ATOM 28 O VAL A 3 10.011 -0.470 -6.260 1.00 0.00 O ATOM 29 CB VAL A 3 8.243 -2.957 -7.630 1.00 0.00 C ATOM 30 CG1 VAL A 3 9.665 -3.292 -8.102 1.00 0.00 C ATOM 31 CG2 VAL A 3 7.857 -3.893 -6.478 1.00 0.00 C ATOM 0 H VAL A 3 9.435 -0.697 -8.625 1.00 0.00 H new ATOM 0 HA VAL A 3 7.024 -1.336 -6.987 1.00 0.00 H new ATOM 0 HB VAL A 3 7.557 -3.124 -8.460 1.00 0.00 H new ATOM 0 HG11 VAL A 3 9.728 -4.353 -8.344 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.902 -2.703 -8.988 1.00 0.00 H new ATOM 0 HG13 VAL A 3 10.376 -3.058 -7.310 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.998 -4.929 -6.788 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.486 -3.684 -5.613 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.812 -3.733 -6.214 1.00 0.00 H new ATOM 41 N VAL A 4 8.437 -1.239 -4.846 1.00 0.00 N ATOM 42 CA VAL A 4 9.236 -1.219 -3.627 1.00 0.00 C ATOM 43 C VAL A 4 8.868 -2.477 -2.849 1.00 0.00 C ATOM 44 O VAL A 4 7.865 -3.130 -3.146 1.00 0.00 O ATOM 45 CB VAL A 4 8.946 0.053 -2.808 1.00 0.00 C ATOM 46 CG1 VAL A 4 9.592 0.053 -1.410 1.00 0.00 C ATOM 47 CG2 VAL A 4 9.449 1.295 -3.539 1.00 0.00 C ATOM 0 H VAL A 4 7.451 -1.436 -4.674 1.00 0.00 H new ATOM 0 HA VAL A 4 10.303 -1.204 -3.851 1.00 0.00 H new ATOM 0 HB VAL A 4 7.863 0.067 -2.689 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.343 0.980 -0.894 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.216 -0.794 -0.836 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.674 -0.028 -1.509 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.233 2.181 -2.942 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.525 1.215 -3.694 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.948 1.377 -4.504 1.00 0.00 H new ATOM 57 N THR A 5 9.658 -2.806 -1.827 1.00 0.00 N ATOM 58 CA THR A 5 9.170 -3.661 -0.776 1.00 0.00 C ATOM 59 C THR A 5 9.632 -3.163 0.590 1.00 0.00 C ATOM 60 O THR A 5 10.749 -2.667 0.725 1.00 0.00 O ATOM 61 CB THR A 5 9.591 -5.112 -1.064 1.00 0.00 C ATOM 62 OG1 THR A 5 9.006 -5.948 -0.100 1.00 0.00 O ATOM 63 CG2 THR A 5 11.106 -5.331 -1.053 1.00 0.00 C ATOM 0 H THR A 5 10.622 -2.493 -1.716 1.00 0.00 H new ATOM 0 HA THR A 5 8.081 -3.633 -0.750 1.00 0.00 H new ATOM 0 HB THR A 5 9.249 -5.346 -2.072 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.130 -6.885 -0.361 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.324 -6.378 -1.264 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.570 -4.703 -1.814 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.505 -5.068 -0.073 1.00 0.00 H new ATOM 71 N TYR A 6 8.756 -3.300 1.590 1.00 0.00 N ATOM 72 CA TYR A 6 9.117 -3.187 2.993 1.00 0.00 C ATOM 73 C TYR A 6 9.507 -4.578 3.485 1.00 0.00 C ATOM 74 O TYR A 6 8.640 -5.387 3.835 1.00 0.00 O ATOM 75 CB TYR A 6 7.943 -2.652 3.821 1.00 0.00 C ATOM 76 CG TYR A 6 7.357 -1.336 3.359 1.00 0.00 C ATOM 77 CD1 TYR A 6 8.123 -0.158 3.415 1.00 0.00 C ATOM 78 CD2 TYR A 6 6.037 -1.291 2.880 1.00 0.00 C ATOM 79 CE1 TYR A 6 7.567 1.061 2.987 1.00 0.00 C ATOM 80 CE2 TYR A 6 5.469 -0.068 2.494 1.00 0.00 C ATOM 81 CZ TYR A 6 6.228 1.111 2.572 1.00 0.00 C ATOM 82 OH TYR A 6 5.722 2.275 2.078 1.00 0.00 O ATOM 0 H TYR A 6 7.766 -3.495 1.439 1.00 0.00 H new ATOM 0 HA TYR A 6 9.946 -2.488 3.106 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.151 -3.401 3.820 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.273 -2.539 4.854 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.137 -0.189 3.786 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.458 -2.200 2.809 1.00 0.00 H new ATOM 0 HE1 TYR A 6 8.170 1.957 2.978 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.450 -0.033 2.138 1.00 0.00 H new ATOM 0 HH TYR A 6 5.735 2.248 1.098 1.00 0.00 H new ATOM 92 N GLU A 7 10.804 -4.875 3.514 1.00 0.00 N ATOM 93 CA GLU A 7 11.270 -6.056 4.212 1.00 0.00 C ATOM 94 C GLU A 7 11.024 -5.874 5.711 1.00 0.00 C ATOM 95 O GLU A 7 11.261 -4.800 6.261 1.00 0.00 O ATOM 96 CB GLU A 7 12.741 -6.321 3.923 1.00 0.00 C ATOM 97 CG GLU A 7 13.039 -6.444 2.424 1.00 0.00 C ATOM 98 CD GLU A 7 14.466 -6.928 2.202 1.00 0.00 C ATOM 99 OE1 GLU A 7 14.764 -8.034 2.702 1.00 0.00 O ATOM 100 OE2 GLU A 7 15.229 -6.178 1.557 1.00 0.00 O ATOM 0 H GLU A 7 11.535 -4.321 3.068 1.00 0.00 H new ATOM 0 HA GLU A 7 10.716 -6.926 3.859 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.340 -5.513 4.343 1.00 0.00 H new ATOM 0 HB3 GLU A 7 13.046 -7.239 4.426 1.00 0.00 H new ATOM 0 HG2 GLU A 7 12.337 -7.139 1.963 1.00 0.00 H new ATOM 0 HG3 GLU A 7 12.896 -5.479 1.938 1.00 0.00 H new ATOM 107 N ASN A 8 10.515 -6.920 6.355 1.00 0.00 N ATOM 108 CA ASN A 8 10.053 -6.921 7.735 1.00 0.00 C ATOM 109 C ASN A 8 10.109 -8.360 8.239 1.00 0.00 C ATOM 110 O ASN A 8 10.292 -9.279 7.438 1.00 0.00 O ATOM 111 CB ASN A 8 8.614 -6.400 7.789 1.00 0.00 C ATOM 112 CG ASN A 8 7.695 -7.348 7.031 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.164 -8.299 7.602 1.00 0.00 O ATOM 114 ND2 ASN A 8 7.594 -7.176 5.717 1.00 0.00 N ATOM 0 H ASN A 8 10.410 -7.830 5.907 1.00 0.00 H new ATOM 0 HA ASN A 8 10.677 -6.279 8.356 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.287 -6.313 8.825 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.562 -5.402 7.353 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.065 -7.843 5.155 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.045 -6.377 5.271 1.00 0.00 H new ATOM 121 N LYS A 9 9.956 -8.567 9.551 1.00 0.00 N ATOM 122 CA LYS A 9 10.145 -9.880 10.154 1.00 0.00 C ATOM 123 C LYS A 9 9.072 -10.875 9.699 1.00 0.00 C ATOM 124 O LYS A 9 9.374 -12.051 9.508 1.00 0.00 O ATOM 125 CB LYS A 9 10.165 -9.736 11.685 1.00 0.00 C ATOM 126 CG LYS A 9 10.371 -11.057 12.451 1.00 0.00 C ATOM 127 CD LYS A 9 11.740 -11.727 12.250 1.00 0.00 C ATOM 128 CE LYS A 9 12.885 -10.872 12.818 1.00 0.00 C ATOM 129 NZ LYS A 9 14.160 -11.617 12.891 1.00 0.00 N ATOM 0 H LYS A 9 9.701 -7.835 10.214 1.00 0.00 H new ATOM 0 HA LYS A 9 11.101 -10.284 9.821 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.960 -9.043 11.961 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.225 -9.287 12.007 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.231 -10.866 13.515 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.594 -11.758 12.148 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.741 -12.703 12.734 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.908 -11.899 11.187 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.019 -9.988 12.195 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.614 -10.522 13.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.901 -11.000 13.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.042 -12.447 13.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.435 -11.929 11.938 1.00 0.00 H new ATOM 143 N LYS A 10 7.814 -10.434 9.595 1.00 0.00 N ATOM 144 CA LYS A 10 6.696 -11.344 9.376 1.00 0.00 C ATOM 145 C LYS A 10 6.701 -11.882 7.942 1.00 0.00 C ATOM 146 O LYS A 10 6.382 -13.049 7.720 1.00 0.00 O ATOM 147 CB LYS A 10 5.380 -10.712 9.869 1.00 0.00 C ATOM 148 CG LYS A 10 4.470 -10.037 8.835 1.00 0.00 C ATOM 149 CD LYS A 10 3.690 -10.978 7.900 1.00 0.00 C ATOM 150 CE LYS A 10 3.259 -12.318 8.512 1.00 0.00 C ATOM 151 NZ LYS A 10 2.330 -13.039 7.616 1.00 0.00 N ATOM 0 H LYS A 10 7.549 -9.451 9.660 1.00 0.00 H new ATOM 0 HA LYS A 10 6.806 -12.240 9.987 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.801 -11.491 10.364 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.630 -9.970 10.628 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.753 -9.410 9.366 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.081 -9.374 8.222 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.799 -10.456 7.550 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.305 -11.181 7.023 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.138 -12.934 8.701 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.779 -12.144 9.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.478 -14.064 7.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.349 -12.805 7.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.508 -12.756 6.631 1.00 0.00 H new ATOM 165 N GLY A 11 7.063 -11.044 6.969 1.00 0.00 N ATOM 166 CA GLY A 11 7.140 -11.423 5.568 1.00 0.00 C ATOM 167 C GLY A 11 7.171 -10.172 4.705 1.00 0.00 C ATOM 168 O GLY A 11 6.235 -9.374 4.789 1.00 0.00 O ATOM 0 H GLY A 11 7.313 -10.070 7.141 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.033 -12.022 5.391 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.283 -12.041 5.300 1.00 0.00 H new ATOM 172 N ASN A 12 8.238 -9.996 3.911 1.00 0.00 N ATOM 173 CA ASN A 12 8.459 -8.860 3.007 1.00 0.00 C ATOM 174 C ASN A 12 7.136 -8.414 2.372 1.00 0.00 C ATOM 175 O ASN A 12 6.470 -9.226 1.725 1.00 0.00 O ATOM 176 CB ASN A 12 9.422 -9.237 1.866 1.00 0.00 C ATOM 177 CG ASN A 12 10.777 -9.813 2.276 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.423 -10.484 1.480 1.00 0.00 O ATOM 179 ND2 ASN A 12 11.224 -9.596 3.511 1.00 0.00 N ATOM 0 H ASN A 12 9.002 -10.671 3.881 1.00 0.00 H new ATOM 0 HA ASN A 12 8.888 -8.055 3.604 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.923 -9.964 1.225 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.599 -8.347 1.262 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.117 -9.991 3.807 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.674 -9.035 4.161 1.00 0.00 H new ATOM 186 N VAL A 13 6.747 -7.149 2.559 1.00 0.00 N ATOM 187 CA VAL A 13 5.569 -6.598 1.902 1.00 0.00 C ATOM 188 C VAL A 13 6.019 -5.987 0.591 1.00 0.00 C ATOM 189 O VAL A 13 6.574 -4.886 0.585 1.00 0.00 O ATOM 190 CB VAL A 13 4.863 -5.540 2.758 1.00 0.00 C ATOM 191 CG1 VAL A 13 3.688 -4.949 1.966 1.00 0.00 C ATOM 192 CG2 VAL A 13 4.329 -6.176 4.032 1.00 0.00 C ATOM 0 H VAL A 13 7.236 -6.489 3.163 1.00 0.00 H new ATOM 0 HA VAL A 13 4.847 -7.399 1.741 1.00 0.00 H new ATOM 0 HB VAL A 13 5.575 -4.755 3.015 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.183 -4.196 2.571 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.061 -4.489 1.051 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.985 -5.742 1.713 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.829 -5.418 4.635 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.619 -6.963 3.776 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.156 -6.604 4.599 1.00 0.00 H new ATOM 202 N THR A 14 5.806 -6.699 -0.511 1.00 0.00 N ATOM 203 CA THR A 14 6.014 -6.148 -1.835 1.00 0.00 C ATOM 204 C THR A 14 4.877 -5.177 -2.136 1.00 0.00 C ATOM 205 O THR A 14 3.725 -5.457 -1.801 1.00 0.00 O ATOM 206 CB THR A 14 6.077 -7.295 -2.849 1.00 0.00 C ATOM 207 OG1 THR A 14 6.969 -8.281 -2.366 1.00 0.00 O ATOM 208 CG2 THR A 14 6.559 -6.811 -4.219 1.00 0.00 C ATOM 0 H THR A 14 5.486 -7.668 -0.507 1.00 0.00 H new ATOM 0 HA THR A 14 6.955 -5.602 -1.896 1.00 0.00 H new ATOM 0 HB THR A 14 5.073 -7.703 -2.969 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.016 -9.021 -3.006 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.591 -7.652 -4.912 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.873 -6.054 -4.599 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.556 -6.382 -4.123 1.00 0.00 H new ATOM 216 N PHE A 15 5.186 -4.041 -2.760 1.00 0.00 N ATOM 217 CA PHE A 15 4.162 -3.181 -3.317 1.00 0.00 C ATOM 218 C PHE A 15 4.660 -2.532 -4.602 1.00 0.00 C ATOM 219 O PHE A 15 5.597 -1.731 -4.614 1.00 0.00 O ATOM 220 CB PHE A 15 3.642 -2.165 -2.296 1.00 0.00 C ATOM 221 CG PHE A 15 4.645 -1.162 -1.785 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.580 -1.548 -0.812 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.620 0.163 -2.260 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.481 -0.604 -0.303 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.495 1.116 -1.717 1.00 0.00 C ATOM 226 CZ PHE A 15 6.389 0.740 -0.701 1.00 0.00 C ATOM 0 H PHE A 15 6.139 -3.701 -2.889 1.00 0.00 H new ATOM 0 HA PHE A 15 3.300 -3.797 -3.575 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.812 -1.621 -2.747 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.239 -2.712 -1.443 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.605 -2.568 -0.457 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.929 0.445 -3.041 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.246 -0.909 0.395 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.481 2.134 -2.078 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.007 1.486 -0.224 1.00 0.00 H new ATOM 236 N ASP A 16 3.992 -2.894 -5.691 1.00 0.00 N ATOM 237 CA ASP A 16 3.700 -2.031 -6.811 1.00 0.00 C ATOM 238 C ASP A 16 3.652 -0.564 -6.396 1.00 0.00 C ATOM 239 O ASP A 16 2.876 -0.188 -5.517 1.00 0.00 O ATOM 240 CB ASP A 16 2.313 -2.438 -7.302 1.00 0.00 C ATOM 241 CG ASP A 16 2.326 -3.820 -7.921 1.00 0.00 C ATOM 242 OD1 ASP A 16 2.576 -4.757 -7.131 1.00 0.00 O ATOM 243 OD2 ASP A 16 2.111 -3.894 -9.148 1.00 0.00 O ATOM 0 H ASP A 16 3.627 -3.838 -5.815 1.00 0.00 H new ATOM 0 HA ASP A 16 4.473 -2.133 -7.572 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.611 -2.418 -6.469 1.00 0.00 H new ATOM 0 HB3 ASP A 16 1.958 -1.713 -8.035 1.00 0.00 H new ATOM 248 N HIS A 17 4.451 0.261 -7.067 1.00 0.00 N ATOM 249 CA HIS A 17 4.424 1.702 -6.949 1.00 0.00 C ATOM 250 C HIS A 17 3.842 2.267 -8.246 1.00 0.00 C ATOM 251 O HIS A 17 2.715 2.752 -8.267 1.00 0.00 O ATOM 252 CB HIS A 17 5.845 2.205 -6.662 1.00 0.00 C ATOM 253 CG HIS A 17 5.913 3.687 -6.447 1.00 0.00 C ATOM 254 ND1 HIS A 17 6.705 4.567 -7.144 1.00 0.00 N ATOM 255 CD2 HIS A 17 5.140 4.409 -5.581 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.392 5.805 -6.716 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.449 5.755 -5.762 1.00 0.00 N ATOM 0 H HIS A 17 5.154 -0.073 -7.726 1.00 0.00 H new ATOM 0 HA HIS A 17 3.796 2.035 -6.123 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.232 1.698 -5.778 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.495 1.935 -7.495 1.00 0.00 H new ATOM 0 HD1 HIS A 17 7.399 4.328 -7.852 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.420 4.008 -4.883 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.839 6.714 -7.090 1.00 0.00 H new ATOM 265 N LYS A 18 4.594 2.153 -9.344 1.00 0.00 N ATOM 266 CA LYS A 18 4.233 2.663 -10.659 1.00 0.00 C ATOM 267 C LYS A 18 2.871 2.127 -11.098 1.00 0.00 C ATOM 268 O LYS A 18 2.006 2.887 -11.517 1.00 0.00 O ATOM 269 CB LYS A 18 5.340 2.297 -11.655 1.00 0.00 C ATOM 270 CG LYS A 18 4.908 2.410 -13.115 1.00 0.00 C ATOM 271 CD LYS A 18 6.120 2.333 -14.048 1.00 0.00 C ATOM 272 CE LYS A 18 5.710 2.147 -15.518 1.00 0.00 C ATOM 273 NZ LYS A 18 4.689 3.119 -15.956 1.00 0.00 N ATOM 0 H LYS A 18 5.501 1.686 -9.336 1.00 0.00 H new ATOM 0 HA LYS A 18 4.142 3.749 -10.620 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.198 2.947 -11.487 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.670 1.277 -11.460 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.207 1.610 -13.355 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.382 3.352 -13.272 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.711 3.244 -13.950 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.759 1.504 -13.743 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.592 2.244 -16.151 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.326 1.136 -15.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.500 2.991 -16.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.812 2.967 -15.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.035 4.085 -15.787 1.00 0.00 H new ATOM 287 N ALA A 19 2.681 0.814 -11.015 1.00 0.00 N ATOM 288 CA ALA A 19 1.410 0.199 -11.368 1.00 0.00 C ATOM 289 C ALA A 19 0.242 0.854 -10.622 1.00 0.00 C ATOM 290 O ALA A 19 -0.674 1.367 -11.259 1.00 0.00 O ATOM 291 CB ALA A 19 1.474 -1.281 -11.050 1.00 0.00 C ATOM 0 H ALA A 19 3.395 0.155 -10.705 1.00 0.00 H new ATOM 0 HA ALA A 19 1.236 0.343 -12.434 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.526 -1.751 -11.311 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.278 -1.742 -11.624 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.665 -1.416 -9.985 1.00 0.00 H new ATOM 297 N HIS A 20 0.282 0.879 -9.282 1.00 0.00 N ATOM 298 CA HIS A 20 -0.718 1.605 -8.495 1.00 0.00 C ATOM 299 C HIS A 20 -0.813 3.042 -9.018 1.00 0.00 C ATOM 300 O HIS A 20 -1.896 3.605 -9.139 1.00 0.00 O ATOM 301 CB HIS A 20 -0.369 1.590 -6.994 1.00 0.00 C ATOM 302 CG HIS A 20 -0.818 0.351 -6.249 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.467 -0.929 -6.583 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.619 0.272 -5.129 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.027 -1.751 -5.685 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.745 -1.078 -4.768 1.00 0.00 N ATOM 0 H HIS A 20 0.994 0.406 -8.725 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.684 1.112 -8.604 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.711 1.690 -6.886 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.819 2.463 -6.522 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.072 1.108 -4.617 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.915 -2.825 -5.696 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -2.267 -1.465 -3.982 1.00 0.00 H new ATOM 314 N ALA A 21 0.333 3.632 -9.349 1.00 0.00 N ATOM 315 CA ALA A 21 0.405 5.022 -9.777 1.00 0.00 C ATOM 316 C ALA A 21 -0.444 5.296 -11.019 1.00 0.00 C ATOM 317 O ALA A 21 -1.207 6.257 -11.046 1.00 0.00 O ATOM 318 CB ALA A 21 1.860 5.453 -9.966 1.00 0.00 C ATOM 0 H ALA A 21 1.236 3.158 -9.327 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.024 5.633 -8.983 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.892 6.495 -10.286 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.397 5.346 -9.023 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.330 4.826 -10.724 1.00 0.00 H new ATOM 324 N GLU A 22 -0.310 4.460 -12.044 1.00 0.00 N ATOM 325 CA GLU A 22 -1.024 4.613 -13.306 1.00 0.00 C ATOM 326 C GLU A 22 -2.470 4.140 -13.180 1.00 0.00 C ATOM 327 O GLU A 22 -3.382 4.815 -13.650 1.00 0.00 O ATOM 328 CB GLU A 22 -0.258 3.957 -14.465 1.00 0.00 C ATOM 329 CG GLU A 22 0.076 2.469 -14.311 1.00 0.00 C ATOM 330 CD GLU A 22 1.214 2.076 -15.241 1.00 0.00 C ATOM 331 OE1 GLU A 22 2.342 2.553 -14.984 1.00 0.00 O ATOM 332 OE2 GLU A 22 0.955 1.335 -16.209 1.00 0.00 O ATOM 0 H GLU A 22 0.306 3.647 -12.021 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.076 5.674 -13.550 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.844 4.082 -15.375 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.675 4.502 -14.609 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.354 2.258 -13.278 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.806 1.868 -14.533 1.00 0.00 H new ATOM 339 N LYS A 23 -2.687 2.995 -12.528 1.00 0.00 N ATOM 340 CA LYS A 23 -4.004 2.498 -12.188 1.00 0.00 C ATOM 341 C LYS A 23 -4.855 3.558 -11.484 1.00 0.00 C ATOM 342 O LYS A 23 -6.028 3.719 -11.814 1.00 0.00 O ATOM 343 CB LYS A 23 -3.814 1.285 -11.273 1.00 0.00 C ATOM 344 CG LYS A 23 -3.160 0.101 -11.997 1.00 0.00 C ATOM 345 CD LYS A 23 -4.218 -0.671 -12.776 1.00 0.00 C ATOM 346 CE LYS A 23 -3.675 -2.025 -13.249 1.00 0.00 C ATOM 347 NZ LYS A 23 -4.765 -2.998 -13.450 1.00 0.00 N ATOM 0 H LYS A 23 -1.932 2.383 -12.220 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.534 2.228 -13.101 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.198 1.570 -10.420 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.782 0.976 -10.879 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.385 0.459 -12.674 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.674 -0.556 -11.275 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.095 -0.827 -12.148 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.541 -0.085 -13.636 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.125 -1.893 -14.181 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.969 -2.413 -12.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.367 -3.904 -13.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.273 -3.140 -12.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.425 -2.637 -14.168 1.00 0.00 H new ATOM 361 N LEU A 24 -4.288 4.225 -10.474 1.00 0.00 N ATOM 362 CA LEU A 24 -5.051 4.995 -9.504 1.00 0.00 C ATOM 363 C LEU A 24 -4.855 6.499 -9.702 1.00 0.00 C ATOM 364 O LEU A 24 -5.817 7.257 -9.600 1.00 0.00 O ATOM 365 CB LEU A 24 -4.647 4.571 -8.085 1.00 0.00 C ATOM 366 CG LEU A 24 -4.694 3.048 -7.858 1.00 0.00 C ATOM 367 CD1 LEU A 24 -4.001 2.717 -6.534 1.00 0.00 C ATOM 368 CD2 LEU A 24 -6.126 2.506 -7.921 1.00 0.00 C ATOM 0 H LEU A 24 -3.281 4.242 -10.311 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.111 4.789 -9.652 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.638 4.929 -7.882 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.308 5.057 -7.368 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.156 2.549 -8.664 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.031 1.640 -6.367 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.964 3.050 -6.573 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.514 3.225 -5.718 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.115 1.429 -7.756 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.731 2.985 -7.151 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.553 2.718 -8.901 1.00 0.00 H new ATOM 380 N GLY A 25 -3.617 6.942 -9.934 1.00 0.00 N ATOM 381 CA GLY A 25 -3.201 8.323 -9.847 1.00 0.00 C ATOM 382 C GLY A 25 -2.045 8.339 -8.855 1.00 0.00 C ATOM 383 O GLY A 25 -1.712 7.313 -8.265 1.00 0.00 O ATOM 0 H GLY A 25 -2.856 6.316 -10.197 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.888 8.700 -10.820 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.019 8.958 -9.507 1.00 0.00 H new ATOM 387 N CYS A 26 -1.453 9.503 -8.632 1.00 0.00 N ATOM 388 CA CYS A 26 -0.535 9.701 -7.516 1.00 0.00 C ATOM 389 C CYS A 26 -1.361 9.989 -6.276 1.00 0.00 C ATOM 390 O CYS A 26 -1.080 9.486 -5.193 1.00 0.00 O ATOM 391 CB CYS A 26 0.424 10.832 -7.783 1.00 0.00 C ATOM 392 SG CYS A 26 1.191 10.726 -9.423 1.00 0.00 S ATOM 0 H CYS A 26 -1.592 10.330 -9.212 1.00 0.00 H new ATOM 0 HA CYS A 26 0.065 8.802 -7.376 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.106 11.781 -7.695 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.203 10.830 -7.021 1.00 0.00 H new ATOM 0 HG CYS A 26 2.002 11.729 -9.589 1.00 0.00 H new ATOM 397 N ASP A 27 -2.396 10.801 -6.476 1.00 0.00 N ATOM 398 CA ASP A 27 -3.199 11.504 -5.482 1.00 0.00 C ATOM 399 C ASP A 27 -3.828 10.484 -4.543 1.00 0.00 C ATOM 400 O ASP A 27 -3.896 10.673 -3.333 1.00 0.00 O ATOM 401 CB ASP A 27 -4.289 12.313 -6.207 1.00 0.00 C ATOM 402 CG ASP A 27 -3.790 13.003 -7.476 1.00 0.00 C ATOM 403 OD1 ASP A 27 -3.403 12.247 -8.402 1.00 0.00 O ATOM 404 OD2 ASP A 27 -3.786 14.251 -7.490 1.00 0.00 O ATOM 0 H ASP A 27 -2.722 11.001 -7.422 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.578 12.185 -4.899 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.114 11.648 -6.464 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.686 13.065 -5.526 1.00 0.00 H new ATOM 409 N ALA A 28 -4.223 9.376 -5.173 1.00 0.00 N ATOM 410 CA ALA A 28 -4.503 8.060 -4.636 1.00 0.00 C ATOM 411 C ALA A 28 -3.836 7.809 -3.279 1.00 0.00 C ATOM 412 O ALA A 28 -4.491 7.333 -2.355 1.00 0.00 O ATOM 413 CB ALA A 28 -4.000 7.073 -5.693 1.00 0.00 C ATOM 0 H ALA A 28 -4.368 9.390 -6.183 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.569 7.948 -4.440 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.180 6.053 -5.353 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.530 7.242 -6.630 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.931 7.220 -5.849 1.00 0.00 H new ATOM 419 N CYS A 29 -2.540 8.113 -3.183 1.00 0.00 N ATOM 420 CA CYS A 29 -1.750 7.979 -1.964 1.00 0.00 C ATOM 421 C CYS A 29 -1.103 9.317 -1.579 1.00 0.00 C ATOM 422 O CYS A 29 -1.079 9.710 -0.416 1.00 0.00 O ATOM 423 CB CYS A 29 -0.692 6.928 -2.179 1.00 0.00 C ATOM 424 SG CYS A 29 -1.392 5.385 -2.839 1.00 0.00 S ATOM 0 H CYS A 29 -2.000 8.468 -3.972 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.405 7.680 -1.146 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.062 7.308 -2.868 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.187 6.723 -1.235 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.441 4.515 -3.008 1.00 0.00 H new ATOM 429 N HIS A 30 -0.517 10.009 -2.555 1.00 0.00 N ATOM 430 CA HIS A 30 0.296 11.189 -2.342 1.00 0.00 C ATOM 431 C HIS A 30 -0.572 12.431 -2.317 1.00 0.00 C ATOM 432 O HIS A 30 -0.583 13.208 -3.275 1.00 0.00 O ATOM 433 CB HIS A 30 1.334 11.285 -3.450 1.00 0.00 C ATOM 434 CG HIS A 30 2.392 10.243 -3.302 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.454 10.303 -2.436 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.607 9.203 -4.148 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.311 9.323 -2.784 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.827 8.630 -3.818 1.00 0.00 N ATOM 0 H HIS A 30 -0.601 9.752 -3.538 1.00 0.00 H new ATOM 0 HA HIS A 30 0.802 11.113 -1.380 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.845 11.174 -4.418 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.792 12.274 -3.436 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.946 8.879 -4.938 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.254 9.126 -2.296 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.269 7.833 -4.277 1.00 0.00 H new ATOM 446 N GLU A 31 -1.266 12.612 -1.198 1.00 0.00 N ATOM 447 CA GLU A 31 -2.187 13.717 -0.997 1.00 0.00 C ATOM 448 C GLU A 31 -1.527 15.066 -1.255 1.00 0.00 C ATOM 449 O GLU A 31 -0.812 15.616 -0.422 1.00 0.00 O ATOM 450 CB GLU A 31 -2.836 13.636 0.382 1.00 0.00 C ATOM 451 CG GLU A 31 -3.992 12.648 0.253 1.00 0.00 C ATOM 452 CD GLU A 31 -4.500 12.217 1.621 1.00 0.00 C ATOM 453 OE1 GLU A 31 -3.904 11.273 2.182 1.00 0.00 O ATOM 454 OE2 GLU A 31 -5.453 12.869 2.099 1.00 0.00 O ATOM 0 H GLU A 31 -1.201 11.985 -0.396 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.983 13.628 -1.736 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.118 13.300 1.130 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.194 14.615 0.701 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.804 13.105 -0.312 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.666 11.773 -0.309 1.00 0.00 H new ATOM 461 N GLY A 32 -1.824 15.588 -2.440 1.00 0.00 N ATOM 462 CA GLY A 32 -1.417 16.906 -2.889 1.00 0.00 C ATOM 463 C GLY A 32 0.100 17.049 -3.019 1.00 0.00 C ATOM 464 O GLY A 32 0.653 18.029 -2.524 1.00 0.00 O ATOM 0 H GLY A 32 -2.374 15.084 -3.135 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.880 17.115 -3.853 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.789 17.654 -2.188 1.00 0.00 H new ATOM 468 N THR A 33 0.736 16.130 -3.759 1.00 0.00 N ATOM 469 CA THR A 33 2.134 16.139 -4.227 1.00 0.00 C ATOM 470 C THR A 33 2.951 15.088 -3.461 1.00 0.00 C ATOM 471 O THR A 33 2.868 15.031 -2.236 1.00 0.00 O ATOM 472 CB THR A 33 2.822 17.522 -4.161 1.00 0.00 C ATOM 473 OG1 THR A 33 2.014 18.520 -4.748 1.00 0.00 O ATOM 474 CG2 THR A 33 4.158 17.559 -4.909 1.00 0.00 C ATOM 0 H THR A 33 0.248 15.291 -4.073 1.00 0.00 H new ATOM 0 HA THR A 33 2.099 15.887 -5.287 1.00 0.00 H new ATOM 0 HB THR A 33 2.985 17.705 -3.099 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.367 18.847 -4.088 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.593 18.555 -4.827 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.839 16.828 -4.473 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.993 17.320 -5.960 1.00 0.00 H new ATOM 482 N PRO A 34 3.735 14.234 -4.143 1.00 0.00 N ATOM 483 CA PRO A 34 4.549 13.227 -3.482 1.00 0.00 C ATOM 484 C PRO A 34 5.793 13.830 -2.835 1.00 0.00 C ATOM 485 O PRO A 34 6.360 14.798 -3.337 1.00 0.00 O ATOM 486 CB PRO A 34 4.931 12.224 -4.567 1.00 0.00 C ATOM 487 CG PRO A 34 4.986 13.098 -5.803 1.00 0.00 C ATOM 488 CD PRO A 34 3.855 14.104 -5.585 1.00 0.00 C ATOM 0 HA PRO A 34 3.996 12.756 -2.670 1.00 0.00 H new ATOM 0 HB2 PRO A 34 5.890 11.747 -4.362 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.193 11.428 -4.664 1.00 0.00 H new ATOM 0 HG2 PRO A 34 5.951 13.595 -5.899 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.835 12.516 -6.712 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.086 15.063 -6.049 1.00 0.00 H new ATOM 0 HD3 PRO A 34 2.923 13.752 -6.028 1.00 0.00 H new ATOM 496 N ALA A 35 6.239 13.209 -1.740 1.00 0.00 N ATOM 497 CA ALA A 35 7.476 13.536 -1.049 1.00 0.00 C ATOM 498 C ALA A 35 7.849 12.318 -0.204 1.00 0.00 C ATOM 499 O ALA A 35 7.985 12.416 1.013 1.00 0.00 O ATOM 500 CB ALA A 35 7.273 14.797 -0.200 1.00 0.00 C ATOM 0 H ALA A 35 5.729 12.442 -1.301 1.00 0.00 H new ATOM 0 HA ALA A 35 8.288 13.755 -1.742 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.201 15.041 0.317 1.00 0.00 H new ATOM 0 HB2 ALA A 35 6.988 15.628 -0.845 1.00 0.00 H new ATOM 0 HB3 ALA A 35 6.485 14.620 0.532 1.00 0.00 H new ATOM 506 N LYS A 36 7.941 11.157 -0.865 1.00 0.00 N ATOM 507 CA LYS A 36 7.835 9.843 -0.236 1.00 0.00 C ATOM 508 C LYS A 36 6.432 9.660 0.361 1.00 0.00 C ATOM 509 O LYS A 36 5.573 10.528 0.184 1.00 0.00 O ATOM 510 CB LYS A 36 8.952 9.610 0.801 1.00 0.00 C ATOM 511 CG LYS A 36 10.336 9.952 0.221 1.00 0.00 C ATOM 512 CD LYS A 36 11.472 9.105 0.812 1.00 0.00 C ATOM 513 CE LYS A 36 11.219 7.604 0.585 1.00 0.00 C ATOM 514 NZ LYS A 36 12.329 6.908 -0.089 1.00 0.00 N ATOM 0 H LYS A 36 8.094 11.109 -1.872 1.00 0.00 H new ATOM 0 HA LYS A 36 7.976 9.080 -1.001 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.764 10.221 1.684 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.939 8.569 1.125 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.313 9.812 -0.860 1.00 0.00 H new ATOM 0 HG3 LYS A 36 10.547 11.006 0.402 1.00 0.00 H new ATOM 0 HD2 LYS A 36 12.419 9.391 0.354 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.561 9.305 1.880 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.035 7.127 1.547 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.313 7.484 -0.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 12.088 5.903 -0.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 12.492 7.337 -1.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 13.191 6.991 0.486 1.00 0.00 H new ATOM 528 N ILE A 37 6.203 8.532 1.047 1.00 0.00 N ATOM 529 CA ILE A 37 5.149 8.420 2.059 1.00 0.00 C ATOM 530 C ILE A 37 5.699 7.672 3.271 1.00 0.00 C ATOM 531 O ILE A 37 5.597 8.145 4.398 1.00 0.00 O ATOM 532 CB ILE A 37 3.859 7.748 1.543 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.511 8.167 0.114 1.00 0.00 C ATOM 534 CG2 ILE A 37 2.704 8.107 2.489 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.182 7.606 -0.392 1.00 0.00 C ATOM 0 H ILE A 37 6.742 7.676 0.915 1.00 0.00 H new ATOM 0 HA ILE A 37 4.858 9.434 2.335 1.00 0.00 H new ATOM 0 HB ILE A 37 4.023 6.671 1.525 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.477 9.255 0.063 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.309 7.842 -0.554 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.785 7.638 2.136 1.00 0.00 H new ATOM 0 HG22 ILE A 37 2.931 7.749 3.493 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.574 9.189 2.510 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.007 7.948 -1.412 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.217 6.517 -0.376 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.373 7.952 0.251 1.00 0.00 H new ATOM 547 N ALA A 38 6.287 6.506 2.996 1.00 0.00 N ATOM 548 CA ALA A 38 6.856 5.572 3.961 1.00 0.00 C ATOM 549 C ALA A 38 5.743 4.973 4.822 1.00 0.00 C ATOM 550 O ALA A 38 5.445 5.445 5.915 1.00 0.00 O ATOM 551 CB ALA A 38 7.975 6.229 4.772 1.00 0.00 C ATOM 0 H ALA A 38 6.383 6.172 2.037 1.00 0.00 H new ATOM 0 HA ALA A 38 7.329 4.743 3.434 1.00 0.00 H new ATOM 0 HB1 ALA A 38 8.380 5.509 5.483 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.766 6.559 4.099 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.577 7.088 5.312 1.00 0.00 H new ATOM 557 N ILE A 39 5.086 3.945 4.282 1.00 0.00 N ATOM 558 CA ILE A 39 3.930 3.324 4.900 1.00 0.00 C ATOM 559 C ILE A 39 4.377 2.131 5.739 1.00 0.00 C ATOM 560 O ILE A 39 4.511 1.008 5.259 1.00 0.00 O ATOM 561 CB ILE A 39 2.876 3.020 3.832 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.328 4.336 3.257 1.00 0.00 C ATOM 563 CG2 ILE A 39 1.732 2.162 4.377 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.719 5.296 4.288 1.00 0.00 C ATOM 0 H ILE A 39 5.351 3.521 3.393 1.00 0.00 H new ATOM 0 HA ILE A 39 3.439 3.999 5.601 1.00 0.00 H new ATOM 0 HB ILE A 39 3.359 2.446 3.042 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.136 4.851 2.737 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.569 4.100 2.511 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.009 1.973 3.583 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.129 1.214 4.740 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.242 2.687 5.196 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.362 6.193 3.783 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.885 4.807 4.792 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.477 5.570 5.022 1.00 0.00 H new ATOM 576 N ASP A 40 4.572 2.425 7.020 1.00 0.00 N ATOM 577 CA ASP A 40 4.985 1.496 8.063 1.00 0.00 C ATOM 578 C ASP A 40 3.730 0.881 8.661 1.00 0.00 C ATOM 579 O ASP A 40 2.642 1.430 8.485 1.00 0.00 O ATOM 580 CB ASP A 40 5.725 2.228 9.193 1.00 0.00 C ATOM 581 CG ASP A 40 6.977 2.972 8.756 1.00 0.00 C ATOM 582 OD1 ASP A 40 7.632 2.499 7.805 1.00 0.00 O ATOM 583 OD2 ASP A 40 7.264 3.993 9.418 1.00 0.00 O ATOM 0 H ASP A 40 4.438 3.371 7.377 1.00 0.00 H new ATOM 0 HA ASP A 40 5.647 0.747 7.628 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.040 2.938 9.657 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.999 1.503 9.959 1.00 0.00 H new ATOM 588 N LYS A 41 3.887 -0.199 9.433 1.00 0.00 N ATOM 589 CA LYS A 41 2.800 -0.937 10.057 1.00 0.00 C ATOM 590 C LYS A 41 1.741 -0.013 10.651 1.00 0.00 C ATOM 591 O LYS A 41 0.554 -0.156 10.358 1.00 0.00 O ATOM 592 CB LYS A 41 3.349 -1.927 11.094 1.00 0.00 C ATOM 593 CG LYS A 41 4.547 -1.495 11.959 1.00 0.00 C ATOM 594 CD LYS A 41 4.266 -1.781 13.442 1.00 0.00 C ATOM 595 CE LYS A 41 5.551 -1.739 14.283 1.00 0.00 C ATOM 596 NZ LYS A 41 6.290 -3.024 14.268 1.00 0.00 N ATOM 0 H LYS A 41 4.805 -0.591 9.643 1.00 0.00 H new ATOM 0 HA LYS A 41 2.297 -1.510 9.278 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.532 -2.190 11.766 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.633 -2.837 10.566 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.443 -2.028 11.643 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.742 -0.432 11.817 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.556 -1.048 13.826 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.798 -2.760 13.541 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.200 -0.948 13.907 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.298 -1.483 15.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.147 -2.938 14.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.684 -3.777 14.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.558 -3.259 13.291 1.00 0.00 H new ATOM 610 N LYS A 42 2.201 0.952 11.452 1.00 0.00 N ATOM 611 CA LYS A 42 1.373 1.985 12.057 1.00 0.00 C ATOM 612 C LYS A 42 0.340 2.552 11.084 1.00 0.00 C ATOM 613 O LYS A 42 -0.835 2.639 11.421 1.00 0.00 O ATOM 614 CB LYS A 42 2.246 3.145 12.557 1.00 0.00 C ATOM 615 CG LYS A 42 3.050 2.828 13.826 1.00 0.00 C ATOM 616 CD LYS A 42 3.677 4.120 14.376 1.00 0.00 C ATOM 617 CE LYS A 42 2.652 4.979 15.144 1.00 0.00 C ATOM 618 NZ LYS A 42 3.008 6.413 15.143 1.00 0.00 N ATOM 0 H LYS A 42 3.187 1.034 11.701 1.00 0.00 H new ATOM 0 HA LYS A 42 0.847 1.510 12.885 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.938 3.432 11.765 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.608 4.007 12.751 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.401 2.379 14.577 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.830 2.100 13.602 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.506 3.868 15.037 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.092 4.701 13.552 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.666 4.851 14.696 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.583 4.625 16.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.290 6.949 15.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.936 6.541 15.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.048 6.760 14.163 1.00 0.00 H new ATOM 632 N SER A 43 0.786 2.987 9.906 1.00 0.00 N ATOM 633 CA SER A 43 -0.072 3.624 8.924 1.00 0.00 C ATOM 634 C SER A 43 -0.765 2.536 8.107 1.00 0.00 C ATOM 635 O SER A 43 -1.991 2.486 8.026 1.00 0.00 O ATOM 636 CB SER A 43 0.782 4.547 8.048 1.00 0.00 C ATOM 637 OG SER A 43 1.547 5.406 8.874 1.00 0.00 O ATOM 0 H SER A 43 1.759 2.904 9.610 1.00 0.00 H new ATOM 0 HA SER A 43 -0.841 4.232 9.400 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.440 3.956 7.412 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.143 5.134 7.388 1.00 0.00 H new ATOM 0 HG SER A 43 2.095 5.995 8.315 1.00 0.00 H new ATOM 643 N ALA A 44 0.053 1.651 7.534 1.00 0.00 N ATOM 644 CA ALA A 44 -0.296 0.537 6.671 1.00 0.00 C ATOM 645 C ALA A 44 -1.540 -0.197 7.145 1.00 0.00 C ATOM 646 O ALA A 44 -2.516 -0.332 6.401 1.00 0.00 O ATOM 647 CB ALA A 44 0.896 -0.415 6.629 1.00 0.00 C ATOM 0 H ALA A 44 1.061 1.706 7.679 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.526 0.921 5.677 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.661 -1.264 5.986 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.767 0.109 6.235 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.113 -0.772 7.636 1.00 0.00 H new ATOM 653 N HIS A 45 -1.486 -0.686 8.387 1.00 0.00 N ATOM 654 CA HIS A 45 -2.553 -1.494 8.937 1.00 0.00 C ATOM 655 C HIS A 45 -3.735 -0.647 9.393 1.00 0.00 C ATOM 656 O HIS A 45 -4.821 -1.204 9.568 1.00 0.00 O ATOM 657 CB HIS A 45 -2.022 -2.398 10.058 1.00 0.00 C ATOM 658 CG HIS A 45 -1.632 -3.769 9.569 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.260 -4.934 9.932 1.00 0.00 N ATOM 660 CD2 HIS A 45 -0.606 -4.096 8.716 1.00 0.00 C ATOM 661 CE1 HIS A 45 -1.627 -5.939 9.312 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.610 -5.489 8.558 1.00 0.00 N ATOM 0 H HIS A 45 -0.706 -0.530 9.025 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.930 -2.137 8.142 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.157 -1.923 10.522 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.784 -2.496 10.831 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.080 -3.404 8.251 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.900 -6.980 9.406 1.00 0.00 H new ATOM 0 HE2 HIS A 45 0.027 -6.046 7.988 1.00 0.00 H new ATOM 670 N LYS A 46 -3.545 0.661 9.576 1.00 0.00 N ATOM 671 CA LYS A 46 -4.547 1.558 10.118 1.00 0.00 C ATOM 672 C LYS A 46 -5.308 2.172 8.942 1.00 0.00 C ATOM 673 O LYS A 46 -6.441 1.777 8.676 1.00 0.00 O ATOM 674 CB LYS A 46 -3.825 2.566 11.031 1.00 0.00 C ATOM 675 CG LYS A 46 -4.702 3.509 11.865 1.00 0.00 C ATOM 676 CD LYS A 46 -5.369 4.578 10.997 1.00 0.00 C ATOM 677 CE LYS A 46 -5.986 5.708 11.830 1.00 0.00 C ATOM 678 NZ LYS A 46 -6.696 6.671 10.962 1.00 0.00 N ATOM 0 H LYS A 46 -2.669 1.129 9.344 1.00 0.00 H new ATOM 0 HA LYS A 46 -5.295 1.064 10.739 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.186 2.006 11.714 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.169 3.176 10.409 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.468 2.931 12.383 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.093 3.990 12.631 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.632 4.997 10.311 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.145 4.115 10.387 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.679 5.291 12.561 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.204 6.223 12.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.191 7.370 11.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.010 7.158 10.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.387 6.164 10.373 1.00 0.00 H new ATOM 692 N ASP A 47 -4.677 3.114 8.238 1.00 0.00 N ATOM 693 CA ASP A 47 -5.231 3.805 7.084 1.00 0.00 C ATOM 694 C ASP A 47 -4.087 4.152 6.134 1.00 0.00 C ATOM 695 O ASP A 47 -3.552 5.256 6.187 1.00 0.00 O ATOM 696 CB ASP A 47 -5.999 5.086 7.473 1.00 0.00 C ATOM 697 CG ASP A 47 -7.436 4.861 7.921 1.00 0.00 C ATOM 698 OD1 ASP A 47 -8.214 4.319 7.113 1.00 0.00 O ATOM 699 OD2 ASP A 47 -7.747 5.298 9.053 1.00 0.00 O ATOM 0 H ASP A 47 -3.733 3.424 8.468 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.950 3.143 6.603 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.458 5.587 8.276 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.002 5.764 6.619 1.00 0.00 H new ATOM 704 N ALA A 48 -3.730 3.216 5.251 1.00 0.00 N ATOM 705 CA ALA A 48 -2.912 3.518 4.082 1.00 0.00 C ATOM 706 C ALA A 48 -3.118 2.474 2.979 1.00 0.00 C ATOM 707 O ALA A 48 -3.384 2.833 1.838 1.00 0.00 O ATOM 708 CB ALA A 48 -1.445 3.704 4.467 1.00 0.00 C ATOM 0 H ALA A 48 -3.999 2.235 5.328 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.241 4.471 3.667 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.860 3.928 3.575 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.356 4.528 5.175 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.070 2.789 4.926 1.00 0.00 H new ATOM 714 N CYS A 49 -3.030 1.183 3.314 1.00 0.00 N ATOM 715 CA CYS A 49 -3.277 0.079 2.395 1.00 0.00 C ATOM 716 C CYS A 49 -4.697 -0.477 2.586 1.00 0.00 C ATOM 717 O CYS A 49 -5.577 -0.308 1.739 1.00 0.00 O ATOM 718 CB CYS A 49 -2.213 -0.981 2.579 1.00 0.00 C ATOM 719 SG CYS A 49 -0.518 -0.330 2.759 1.00 0.00 S ATOM 0 H CYS A 49 -2.779 0.875 4.253 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.217 0.437 1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.457 -1.573 3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.240 -1.657 1.724 1.00 0.00 H new ATOM 0 HG CYS A 49 0.312 -1.318 2.913 1.00 0.00 H new ATOM 724 N LYS A 50 -4.943 -1.137 3.725 1.00 0.00 N ATOM 725 CA LYS A 50 -6.180 -1.870 3.983 1.00 0.00 C ATOM 726 C LYS A 50 -7.423 -1.004 3.793 1.00 0.00 C ATOM 727 O LYS A 50 -8.425 -1.484 3.271 1.00 0.00 O ATOM 728 CB LYS A 50 -6.135 -2.486 5.390 1.00 0.00 C ATOM 729 CG LYS A 50 -5.446 -3.856 5.343 1.00 0.00 C ATOM 730 CD LYS A 50 -4.690 -4.253 6.619 1.00 0.00 C ATOM 731 CE LYS A 50 -5.575 -4.460 7.859 1.00 0.00 C ATOM 732 NZ LYS A 50 -6.124 -3.204 8.416 1.00 0.00 N ATOM 0 H LYS A 50 -4.279 -1.175 4.499 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.254 -2.670 3.247 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.598 -1.823 6.069 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -7.147 -2.592 5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -6.199 -4.616 5.135 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -4.746 -3.864 4.508 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -4.140 -5.174 6.426 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -3.953 -3.482 6.842 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.400 -5.123 7.598 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.992 -4.964 8.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -6.459 -3.372 9.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -5.382 -2.476 8.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.918 -2.881 7.827 1.00 0.00 H new ATOM 746 N THR A 51 -7.361 0.260 4.213 1.00 0.00 N ATOM 747 CA THR A 51 -8.476 1.190 4.076 1.00 0.00 C ATOM 748 C THR A 51 -8.906 1.311 2.611 1.00 0.00 C ATOM 749 O THR A 51 -10.091 1.406 2.305 1.00 0.00 O ATOM 750 CB THR A 51 -8.088 2.532 4.709 1.00 0.00 C ATOM 751 OG1 THR A 51 -9.212 3.355 4.902 1.00 0.00 O ATOM 752 CG2 THR A 51 -7.022 3.306 3.923 1.00 0.00 C ATOM 0 H THR A 51 -6.537 0.665 4.657 1.00 0.00 H new ATOM 0 HA THR A 51 -9.350 0.815 4.609 1.00 0.00 H new ATOM 0 HB THR A 51 -7.651 2.269 5.672 1.00 0.00 H new ATOM 0 HG1 THR A 51 -9.101 3.872 5.727 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.802 4.243 4.434 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.114 2.707 3.855 1.00 0.00 H new ATOM 0 HG23 THR A 51 -7.392 3.518 2.920 1.00 0.00 H new ATOM 760 N CYS A 52 -7.930 1.254 1.703 1.00 0.00 N ATOM 761 CA CYS A 52 -8.162 1.332 0.276 1.00 0.00 C ATOM 762 C CYS A 52 -8.665 -0.024 -0.200 1.00 0.00 C ATOM 763 O CYS A 52 -9.726 -0.132 -0.810 1.00 0.00 O ATOM 764 CB CYS A 52 -6.866 1.693 -0.404 1.00 0.00 C ATOM 765 SG CYS A 52 -7.086 3.091 -1.531 1.00 0.00 S ATOM 0 H CYS A 52 -6.946 1.151 1.951 1.00 0.00 H new ATOM 0 HA CYS A 52 -8.906 2.092 0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.116 1.942 0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.490 0.832 -0.957 1.00 0.00 H new ATOM 0 HG CYS A 52 -5.951 3.375 -2.096 1.00 0.00 H new ATOM 770 N HIS A 53 -7.892 -1.076 0.081 1.00 0.00 N ATOM 771 CA HIS A 53 -8.198 -2.398 -0.442 1.00 0.00 C ATOM 772 C HIS A 53 -9.579 -2.889 0.009 1.00 0.00 C ATOM 773 O HIS A 53 -10.217 -3.637 -0.728 1.00 0.00 O ATOM 774 CB HIS A 53 -7.126 -3.407 -0.028 1.00 0.00 C ATOM 775 CG HIS A 53 -5.774 -3.291 -0.686 1.00 0.00 C ATOM 776 ND1 HIS A 53 -4.767 -4.202 -0.491 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.335 -2.386 -1.622 1.00 0.00 C ATOM 778 CE1 HIS A 53 -3.747 -3.843 -1.286 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.041 -2.749 -1.998 1.00 0.00 N ATOM 0 H HIS A 53 -7.056 -1.033 0.664 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.211 -2.315 -1.529 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -6.984 -3.325 1.050 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.511 -4.408 -0.224 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -4.789 -5.003 0.140 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -5.893 -1.542 -2.000 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -2.807 -4.371 -1.344 1.00 0.00 H new ATOM 787 N LYS A 54 -10.036 -2.516 1.212 1.00 0.00 N ATOM 788 CA LYS A 54 -11.358 -2.882 1.716 1.00 0.00 C ATOM 789 C LYS A 54 -12.466 -2.133 0.964 1.00 0.00 C ATOM 790 O LYS A 54 -13.179 -1.314 1.539 1.00 0.00 O ATOM 791 CB LYS A 54 -11.445 -2.650 3.225 1.00 0.00 C ATOM 792 CG LYS A 54 -10.605 -3.703 3.953 1.00 0.00 C ATOM 793 CD LYS A 54 -10.508 -3.377 5.442 1.00 0.00 C ATOM 794 CE LYS A 54 -11.853 -3.308 6.183 1.00 0.00 C ATOM 795 NZ LYS A 54 -12.652 -4.542 6.029 1.00 0.00 N ATOM 0 H LYS A 54 -9.493 -1.949 1.863 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.508 -3.946 1.535 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -11.087 -1.650 3.471 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -12.483 -2.707 3.553 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -11.051 -4.688 3.819 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.606 -3.744 3.518 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -9.884 -4.130 5.923 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -9.998 -2.420 5.556 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.671 -3.128 7.242 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -12.426 -2.460 5.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -13.540 -4.449 6.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -12.866 -4.694 5.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.113 -5.353 6.394 1.00 0.00 H new ATOM 809 N SER A 55 -12.633 -2.447 -0.317 1.00 0.00 N ATOM 810 CA SER A 55 -13.669 -1.908 -1.183 1.00 0.00 C ATOM 811 C SER A 55 -13.772 -2.842 -2.384 1.00 0.00 C ATOM 812 O SER A 55 -14.793 -3.487 -2.609 1.00 0.00 O ATOM 813 CB SER A 55 -13.306 -0.477 -1.603 1.00 0.00 C ATOM 814 OG SER A 55 -12.026 -0.439 -2.213 1.00 0.00 O ATOM 0 H SER A 55 -12.025 -3.111 -0.796 1.00 0.00 H new ATOM 0 HA SER A 55 -14.632 -1.852 -0.675 1.00 0.00 H new ATOM 0 HB2 SER A 55 -14.056 -0.096 -2.297 1.00 0.00 H new ATOM 0 HB3 SER A 55 -13.317 0.177 -0.731 1.00 0.00 H new ATOM 0 HG SER A 55 -11.339 -0.320 -1.524 1.00 0.00 H new ATOM 820 N ASN A 56 -12.662 -2.935 -3.117 1.00 0.00 N ATOM 821 CA ASN A 56 -12.435 -3.956 -4.126 1.00 0.00 C ATOM 822 C ASN A 56 -12.533 -5.345 -3.500 1.00 0.00 C ATOM 823 O ASN A 56 -12.461 -5.513 -2.283 1.00 0.00 O ATOM 824 CB ASN A 56 -11.054 -3.795 -4.775 1.00 0.00 C ATOM 825 CG ASN A 56 -10.893 -2.449 -5.463 1.00 0.00 C ATOM 826 OD1 ASN A 56 -11.375 -2.244 -6.571 1.00 0.00 O ATOM 827 ND2 ASN A 56 -10.214 -1.516 -4.806 1.00 0.00 N ATOM 0 H ASN A 56 -11.882 -2.285 -3.019 1.00 0.00 H new ATOM 0 HA ASN A 56 -13.200 -3.841 -4.893 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -10.282 -3.906 -4.013 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -10.901 -4.593 -5.502 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.080 -0.594 -5.222 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.826 -1.721 -3.885 1.00 0.00 H new ATOM 834 N ASN A 57 -12.658 -6.350 -4.364 1.00 0.00 N ATOM 835 CA ASN A 57 -12.585 -7.752 -3.970 1.00 0.00 C ATOM 836 C ASN A 57 -11.107 -8.162 -3.915 1.00 0.00 C ATOM 837 O ASN A 57 -10.241 -7.400 -4.344 1.00 0.00 O ATOM 838 CB ASN A 57 -13.405 -8.599 -4.959 1.00 0.00 C ATOM 839 CG ASN A 57 -13.913 -9.900 -4.337 1.00 0.00 C ATOM 840 OD1 ASN A 57 -13.162 -10.647 -3.720 1.00 0.00 O ATOM 841 ND2 ASN A 57 -15.204 -10.188 -4.474 1.00 0.00 N ATOM 0 H ASN A 57 -12.814 -6.212 -5.363 1.00 0.00 H new ATOM 0 HA ASN A 57 -13.014 -7.914 -2.981 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -14.254 -8.015 -5.315 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -12.791 -8.832 -5.829 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -15.583 -11.041 -4.063 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -15.816 -9.556 -4.990 1.00 0.00 H new ATOM 848 N GLY A 58 -10.810 -9.357 -3.402 1.00 0.00 N ATOM 849 CA GLY A 58 -9.473 -9.929 -3.367 1.00 0.00 C ATOM 850 C GLY A 58 -9.061 -10.248 -1.931 1.00 0.00 C ATOM 851 O GLY A 58 -9.364 -11.338 -1.444 1.00 0.00 O ATOM 0 H GLY A 58 -11.516 -9.967 -2.989 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -9.444 -10.837 -3.969 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -8.762 -9.231 -3.808 1.00 0.00 H new ATOM 855 N PRO A 59 -8.344 -9.344 -1.246 1.00 0.00 N ATOM 856 CA PRO A 59 -7.775 -9.638 0.057 1.00 0.00 C ATOM 857 C PRO A 59 -8.840 -9.714 1.139 1.00 0.00 C ATOM 858 O PRO A 59 -9.970 -9.260 0.968 1.00 0.00 O ATOM 859 CB PRO A 59 -6.738 -8.540 0.311 1.00 0.00 C ATOM 860 CG PRO A 59 -7.309 -7.356 -0.472 1.00 0.00 C ATOM 861 CD PRO A 59 -7.953 -8.018 -1.692 1.00 0.00 C ATOM 0 HA PRO A 59 -7.305 -10.621 0.079 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.638 -8.314 1.373 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.749 -8.825 -0.048 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.039 -6.800 0.116 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -6.529 -6.652 -0.761 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.816 -7.449 -2.039 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.252 -8.074 -2.525 1.00 0.00 H new ATOM 869 N THR A 60 -8.481 -10.406 2.222 1.00 0.00 N ATOM 870 CA THR A 60 -9.438 -11.260 2.899 1.00 0.00 C ATOM 871 C THR A 60 -9.127 -11.327 4.398 1.00 0.00 C ATOM 872 O THR A 60 -9.997 -11.092 5.234 1.00 0.00 O ATOM 873 CB THR A 60 -9.438 -12.609 2.146 1.00 0.00 C ATOM 874 OG1 THR A 60 -10.718 -13.173 2.180 1.00 0.00 O ATOM 875 CG2 THR A 60 -8.388 -13.636 2.578 1.00 0.00 C ATOM 0 H THR A 60 -7.550 -10.388 2.638 1.00 0.00 H new ATOM 0 HA THR A 60 -10.456 -10.873 2.871 1.00 0.00 H new ATOM 0 HB THR A 60 -9.144 -12.352 1.128 1.00 0.00 H new ATOM 0 HG1 THR A 60 -10.712 -14.027 1.700 1.00 0.00 H new ATOM 0 HG21 THR A 60 -8.492 -14.538 1.975 1.00 0.00 H new ATOM 0 HG22 THR A 60 -7.391 -13.218 2.437 1.00 0.00 H new ATOM 0 HG23 THR A 60 -8.533 -13.884 3.630 1.00 0.00 H new ATOM 883 N LYS A 61 -7.863 -11.588 4.736 1.00 0.00 N ATOM 884 CA LYS A 61 -7.292 -11.291 6.039 1.00 0.00 C ATOM 885 C LYS A 61 -5.829 -10.933 5.795 1.00 0.00 C ATOM 886 O LYS A 61 -5.497 -9.752 5.691 1.00 0.00 O ATOM 887 CB LYS A 61 -7.509 -12.421 7.066 1.00 0.00 C ATOM 888 CG LYS A 61 -7.509 -13.864 6.526 1.00 0.00 C ATOM 889 CD LYS A 61 -8.940 -14.416 6.426 1.00 0.00 C ATOM 890 CE LYS A 61 -8.934 -15.853 5.879 1.00 0.00 C ATOM 891 NZ LYS A 61 -10.301 -16.367 5.655 1.00 0.00 N ATOM 0 H LYS A 61 -7.199 -12.021 4.094 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.802 -10.449 6.507 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.731 -12.343 7.825 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.461 -12.246 7.566 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.037 -13.888 5.544 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -6.915 -14.501 7.181 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.411 -14.398 7.409 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.537 -13.777 5.775 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.378 -15.882 4.942 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.412 -16.505 6.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -10.251 -17.338 5.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.824 -16.365 6.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.792 -15.761 4.967 1.00 0.00 H new ATOM 905 N CYS A 62 -4.974 -11.943 5.626 1.00 0.00 N ATOM 906 CA CYS A 62 -3.593 -11.757 5.206 1.00 0.00 C ATOM 907 C CYS A 62 -3.403 -12.264 3.782 1.00 0.00 C ATOM 908 O CYS A 62 -4.375 -12.447 3.051 1.00 0.00 O ATOM 909 CB CYS A 62 -2.612 -12.375 6.178 1.00 0.00 C ATOM 910 SG CYS A 62 -3.159 -12.364 7.910 1.00 0.00 S ATOM 0 H CYS A 62 -5.227 -12.919 5.779 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.377 -10.689 5.211 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.422 -13.405 5.877 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.664 -11.842 6.106 1.00 0.00 H new ATOM 0 HG CYS A 62 -2.249 -12.917 8.656 1.00 0.00 H new ATOM 915 N GLY A 63 -2.145 -12.431 3.370 1.00 0.00 N ATOM 916 CA GLY A 63 -1.787 -13.036 2.091 1.00 0.00 C ATOM 917 C GLY A 63 -1.723 -11.990 0.983 1.00 0.00 C ATOM 918 O GLY A 63 -0.872 -12.065 0.103 1.00 0.00 O ATOM 0 H GLY A 63 -1.338 -12.145 3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.822 -13.535 2.180 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.519 -13.801 1.830 1.00 0.00 H new ATOM 922 N GLY A 64 -2.610 -10.996 1.053 1.00 0.00 N ATOM 923 CA GLY A 64 -2.721 -9.906 0.096 1.00 0.00 C ATOM 924 C GLY A 64 -1.386 -9.248 -0.267 1.00 0.00 C ATOM 925 O GLY A 64 -1.207 -8.819 -1.403 1.00 0.00 O ATOM 0 H GLY A 64 -3.294 -10.930 1.807 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.186 -10.283 -0.815 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.388 -9.147 0.504 1.00 0.00 H new ATOM 929 N CYS A 65 -0.497 -9.097 0.720 1.00 0.00 N ATOM 930 CA CYS A 65 0.630 -8.170 0.649 1.00 0.00 C ATOM 931 C CYS A 65 1.921 -8.838 1.119 1.00 0.00 C ATOM 932 O CYS A 65 2.919 -8.853 0.402 1.00 0.00 O ATOM 933 CB CYS A 65 0.309 -6.951 1.478 1.00 0.00 C ATOM 934 SG CYS A 65 -1.380 -6.349 1.157 1.00 0.00 S ATOM 0 H CYS A 65 -0.542 -9.619 1.595 1.00 0.00 H new ATOM 0 HA CYS A 65 0.789 -7.868 -0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.416 -7.191 2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.026 -6.160 1.257 1.00 0.00 H new ATOM 0 HG CYS A 65 -1.614 -5.302 1.891 1.00 0.00 H new ATOM 939 N HIS A 66 1.911 -9.392 2.334 1.00 0.00 N ATOM 940 CA HIS A 66 3.049 -10.138 2.844 1.00 0.00 C ATOM 941 C HIS A 66 3.122 -11.466 2.105 1.00 0.00 C ATOM 942 O HIS A 66 2.188 -12.261 2.223 1.00 0.00 O ATOM 943 CB HIS A 66 2.877 -10.446 4.334 1.00 0.00 C ATOM 944 CG HIS A 66 2.764 -9.244 5.219 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.811 -8.566 5.790 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.607 -8.728 5.730 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.285 -7.613 6.583 1.00 0.00 C ATOM 948 NE2 HIS A 66 1.944 -7.685 6.581 1.00 0.00 N ATOM 0 H HIS A 66 1.123 -9.334 2.979 1.00 0.00 H new ATOM 0 HA HIS A 66 3.950 -9.542 2.699 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.985 -11.058 4.462 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.725 -11.045 4.666 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.803 -8.750 5.642 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.607 -9.071 5.510 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.861 -6.891 7.143 1.00 0.00 H new ATOM 956 N ILE A 67 4.228 -11.765 1.425 1.00 0.00 N ATOM 957 CA ILE A 67 4.382 -13.060 0.764 1.00 0.00 C ATOM 958 C ILE A 67 4.869 -14.113 1.779 1.00 0.00 C ATOM 959 O ILE A 67 5.816 -14.850 1.520 1.00 0.00 O ATOM 960 CB ILE A 67 5.270 -12.927 -0.491 1.00 0.00 C ATOM 961 CG1 ILE A 67 4.933 -11.682 -1.342 1.00 0.00 C ATOM 962 CG2 ILE A 67 5.145 -14.185 -1.365 1.00 0.00 C ATOM 963 CD1 ILE A 67 3.481 -11.623 -1.833 1.00 0.00 C ATOM 0 H ILE A 67 5.023 -11.135 1.318 1.00 0.00 H new ATOM 0 HA ILE A 67 3.418 -13.414 0.399 1.00 0.00 H new ATOM 0 HB ILE A 67 6.293 -12.811 -0.133 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.141 -10.788 -0.754 1.00 0.00 H new ATOM 0 HG13 ILE A 67 5.597 -11.657 -2.206 1.00 0.00 H new ATOM 0 HG21 ILE A 67 5.776 -14.079 -2.247 1.00 0.00 H new ATOM 0 HG22 ILE A 67 5.463 -15.058 -0.794 1.00 0.00 H new ATOM 0 HG23 ILE A 67 4.107 -14.312 -1.674 1.00 0.00 H new ATOM 0 HD11 ILE A 67 3.332 -10.718 -2.422 1.00 0.00 H new ATOM 0 HD12 ILE A 67 3.270 -12.496 -2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 67 2.807 -11.613 -0.976 1.00 0.00 H new ATOM 975 N LYS A 68 4.204 -14.174 2.938 1.00 0.00 N ATOM 976 CA LYS A 68 4.397 -15.089 4.057 1.00 0.00 C ATOM 977 C LYS A 68 3.414 -14.633 5.140 1.00 0.00 C ATOM 978 O LYS A 68 3.036 -13.440 5.113 1.00 0.00 O ATOM 979 CB LYS A 68 5.850 -15.080 4.583 1.00 0.00 C ATOM 980 CG LYS A 68 6.191 -16.308 5.441 1.00 0.00 C ATOM 981 CD LYS A 68 5.941 -16.097 6.945 1.00 0.00 C ATOM 982 CE LYS A 68 5.367 -17.366 7.587 1.00 0.00 C ATOM 983 NZ LYS A 68 3.943 -17.544 7.237 1.00 0.00 N ATOM 984 OXT LYS A 68 3.064 -15.436 6.036 1.00 0.00 O ATOM 0 H LYS A 68 3.446 -13.519 3.129 1.00 0.00 H new ATOM 0 HA LYS A 68 4.213 -16.118 3.748 1.00 0.00 H new ATOM 0 HB2 LYS A 68 6.536 -15.034 3.737 1.00 0.00 H new ATOM 0 HB3 LYS A 68 6.011 -14.177 5.172 1.00 0.00 H new ATOM 0 HG2 LYS A 68 5.599 -17.156 5.098 1.00 0.00 H new ATOM 0 HG3 LYS A 68 7.238 -16.568 5.288 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.874 -15.825 7.438 1.00 0.00 H new ATOM 0 HD3 LYS A 68 5.250 -15.267 7.090 1.00 0.00 H new ATOM 0 HE2 LYS A 68 5.937 -18.234 7.256 1.00 0.00 H new ATOM 0 HE3 LYS A 68 5.474 -17.309 8.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 3.434 -17.948 8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 3.528 -16.622 6.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 3.863 -18.187 6.423 1.00 0.00 H new