USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 28 LYS NZ :NH3+ 179:sc= 0.15 (180deg=0.144) USER MOD Set 1.2: A 34 SER OG : rot 11:sc= 1.2 USER MOD Set 2.1: A 14 TYR OH : rot 30:sc= 0.331 USER MOD Set 2.2: A 30 LYS NZ :NH3+ -109:sc= -0.336 (180deg=-0.154) USER MOD Single : A 1 VAL N :NH3+ 179:sc= -0.193 (180deg=-0.198) USER MOD Single : A 5 TYR OH : rot -31:sc= 1.26 USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 11 ASN : amide:sc= 1.37 K(o=1.4,f=-5.3!) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 170:sc= 0.00729 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0728 USER MOD Single : A 25 THR OG1 : rot 70:sc= 1.41 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0155 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 40 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00581) USER MOD Single : A 43 HIS : no HD1:sc= -0.944 K(o=-0.94,f=-2.8!) USER MOD Single : A 50 ASN : amide:sc= 1.06 K(o=1.1,f=-3.1!) USER MOD Single : A 55 ASN : amide:sc= -0.13 K(o=-0.13,f=-3.7!) USER MOD Single : A 64 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0943) USER MOD Single : A 66 HIS : no HD1:sc= -0.992 X(o=-0.99,f=-1) USER MOD Single : A 67 SER OG : rot -55:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.535 12.737 5.277 1.00 0.00 N ATOM 2 CA VAL A 1 6.098 11.430 4.724 1.00 0.00 C ATOM 3 C VAL A 1 5.115 10.759 5.645 1.00 0.00 C ATOM 4 O VAL A 1 4.866 11.209 6.766 1.00 0.00 O ATOM 5 CB VAL A 1 7.286 10.489 4.465 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.132 11.030 3.296 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.130 10.242 5.737 1.00 0.00 C ATOM 0 H1 VAL A 1 7.225 13.173 4.633 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.711 13.364 5.378 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.975 12.590 6.208 1.00 0.00 H new ATOM 0 HA VAL A 1 5.614 11.638 3.770 1.00 0.00 H new ATOM 0 HB VAL A 1 6.894 9.512 4.182 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.973 10.361 3.115 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.516 11.090 2.398 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.506 12.023 3.546 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.956 9.571 5.501 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.525 11.190 6.101 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.504 9.790 6.507 1.00 0.00 H new ATOM 19 N ARG A 2 4.543 9.634 5.170 1.00 0.00 N ATOM 20 CA ARG A 2 3.662 8.779 5.913 1.00 0.00 C ATOM 21 C ARG A 2 4.311 7.427 5.849 1.00 0.00 C ATOM 22 O ARG A 2 5.091 7.154 4.931 1.00 0.00 O ATOM 23 CB ARG A 2 2.238 8.703 5.297 1.00 0.00 C ATOM 24 CG ARG A 2 2.212 8.285 3.812 1.00 0.00 C ATOM 25 CD ARG A 2 1.408 9.225 2.904 1.00 0.00 C ATOM 26 NE ARG A 2 -0.054 8.951 3.110 1.00 0.00 N ATOM 27 CZ ARG A 2 -1.028 9.900 2.966 1.00 0.00 C ATOM 28 NH1 ARG A 2 -0.728 11.164 2.552 1.00 0.00 N ATOM 29 NH2 ARG A 2 -2.327 9.573 3.240 1.00 0.00 N ATOM 0 H ARG A 2 4.703 9.304 4.218 1.00 0.00 H new ATOM 0 HA ARG A 2 3.525 9.154 6.927 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.643 7.994 5.873 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.759 9.677 5.397 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.237 8.232 3.444 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.794 7.281 3.737 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.635 10.265 3.139 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.680 9.067 1.860 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.336 8.006 3.371 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.238 11.416 2.343 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.470 11.857 2.451 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.561 8.629 3.548 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.062 10.273 3.136 1.00 0.00 H new ATOM 43 N ASP A 3 3.985 6.548 6.820 1.00 0.00 N ATOM 44 CA ASP A 3 4.396 5.169 6.821 1.00 0.00 C ATOM 45 C ASP A 3 3.077 4.557 7.137 1.00 0.00 C ATOM 46 O ASP A 3 2.420 5.024 8.070 1.00 0.00 O ATOM 47 CB ASP A 3 5.367 4.765 7.967 1.00 0.00 C ATOM 48 CG ASP A 3 6.695 5.525 7.917 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.096 5.982 6.815 1.00 0.00 O ATOM 50 OD2 ASP A 3 7.340 5.640 8.994 1.00 0.00 O ATOM 0 H ASP A 3 3.419 6.802 7.629 1.00 0.00 H new ATOM 0 HA ASP A 3 4.923 4.892 5.908 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.885 4.949 8.927 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.564 3.695 7.909 1.00 0.00 H new ATOM 55 N GLY A 4 2.596 3.575 6.356 1.00 0.00 N ATOM 56 CA GLY A 4 1.402 2.887 6.734 1.00 0.00 C ATOM 57 C GLY A 4 1.478 1.665 5.911 1.00 0.00 C ATOM 58 O GLY A 4 2.488 1.442 5.238 1.00 0.00 O ATOM 0 H GLY A 4 3.021 3.262 5.483 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.382 2.660 7.800 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.508 3.471 6.515 1.00 0.00 H new ATOM 62 N TYR A 5 0.350 0.920 5.842 1.00 0.00 N ATOM 63 CA TYR A 5 0.159 -0.043 4.790 1.00 0.00 C ATOM 64 C TYR A 5 -0.194 0.790 3.592 1.00 0.00 C ATOM 65 O TYR A 5 -0.985 1.718 3.712 1.00 0.00 O ATOM 66 CB TYR A 5 -0.990 -1.048 5.044 1.00 0.00 C ATOM 67 CG TYR A 5 -0.556 -2.164 5.950 1.00 0.00 C ATOM 68 CD1 TYR A 5 0.231 -3.206 5.436 1.00 0.00 C ATOM 69 CD2 TYR A 5 -0.975 -2.233 7.288 1.00 0.00 C ATOM 70 CE1 TYR A 5 0.605 -4.289 6.232 1.00 0.00 C ATOM 71 CE2 TYR A 5 -0.610 -3.322 8.092 1.00 0.00 C ATOM 72 CZ TYR A 5 0.177 -4.359 7.566 1.00 0.00 C ATOM 73 OH TYR A 5 0.478 -5.492 8.358 1.00 0.00 O ATOM 0 H TYR A 5 -0.421 0.983 6.507 1.00 0.00 H new ATOM 0 HA TYR A 5 1.056 -0.653 4.687 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.839 -0.527 5.488 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.330 -1.461 4.094 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.553 -3.169 4.406 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.583 -1.442 7.701 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.224 -5.073 5.821 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.936 -3.363 9.121 1.00 0.00 H new ATOM 0 HH TYR A 5 0.521 -6.288 7.788 1.00 0.00 H new ATOM 83 N ILE A 6 0.392 0.508 2.418 1.00 0.00 N ATOM 84 CA ILE A 6 0.133 1.232 1.214 1.00 0.00 C ATOM 85 C ILE A 6 -1.094 0.593 0.620 1.00 0.00 C ATOM 86 O ILE A 6 -1.261 -0.641 0.586 1.00 0.00 O ATOM 87 CB ILE A 6 1.301 1.358 0.220 1.00 0.00 C ATOM 88 CG1 ILE A 6 0.994 2.375 -0.917 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.740 -0.022 -0.297 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.032 2.428 -2.045 1.00 0.00 C ATOM 0 H ILE A 6 1.067 -0.247 2.302 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.022 2.283 1.459 1.00 0.00 H new ATOM 0 HB ILE A 6 2.155 1.773 0.756 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.024 2.130 -1.349 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.906 3.369 -0.479 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.567 0.098 -0.997 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.062 -0.639 0.542 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.903 -0.504 -0.802 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.726 3.166 -2.786 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.002 2.707 -1.634 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.106 1.449 -2.518 1.00 0.00 H new ATOM 102 N ALA A 7 -1.969 1.518 0.182 1.00 0.00 N ATOM 103 CA ALA A 7 -3.148 1.294 -0.588 1.00 0.00 C ATOM 104 C ALA A 7 -2.728 1.304 -2.025 1.00 0.00 C ATOM 105 O ALA A 7 -1.684 0.778 -2.388 1.00 0.00 O ATOM 106 CB ALA A 7 -4.201 2.402 -0.358 1.00 0.00 C ATOM 0 H ALA A 7 -1.835 2.508 0.388 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.606 0.348 -0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.084 2.195 -0.962 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.479 2.426 0.696 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.783 3.367 -0.645 1.00 0.00 H new ATOM 112 N GLN A 8 -3.542 1.948 -2.862 1.00 0.00 N ATOM 113 CA GLN A 8 -3.212 2.402 -4.169 1.00 0.00 C ATOM 114 C GLN A 8 -4.181 3.549 -4.167 1.00 0.00 C ATOM 115 O GLN A 8 -5.050 3.538 -3.283 1.00 0.00 O ATOM 116 CB GLN A 8 -3.507 1.383 -5.299 1.00 0.00 C ATOM 117 CG GLN A 8 -4.891 0.722 -5.216 1.00 0.00 C ATOM 118 CD GLN A 8 -5.024 -0.347 -6.297 1.00 0.00 C ATOM 119 OE1 GLN A 8 -4.104 -0.570 -7.092 1.00 0.00 O ATOM 120 NE2 GLN A 8 -6.196 -1.042 -6.319 1.00 0.00 N ATOM 0 H GLN A 8 -4.505 2.169 -2.608 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.159 2.612 -4.357 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -3.417 1.889 -6.260 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.745 0.604 -5.277 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.031 0.275 -4.232 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -5.670 1.474 -5.339 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.930 -0.826 -5.644 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.339 -1.778 -7.010 1.00 0.00 H new ATOM 129 N PRO A 9 -4.115 4.546 -5.035 1.00 0.00 N ATOM 130 CA PRO A 9 -5.064 5.646 -5.004 1.00 0.00 C ATOM 131 C PRO A 9 -6.447 5.124 -5.331 1.00 0.00 C ATOM 132 O PRO A 9 -6.526 4.145 -6.073 1.00 0.00 O ATOM 133 CB PRO A 9 -4.555 6.596 -6.099 1.00 0.00 C ATOM 134 CG PRO A 9 -3.041 6.364 -6.110 1.00 0.00 C ATOM 135 CD PRO A 9 -2.927 4.863 -5.830 1.00 0.00 C ATOM 0 HA PRO A 9 -5.136 6.139 -4.035 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.002 6.367 -7.067 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.799 7.634 -5.873 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.598 6.632 -7.069 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.535 6.957 -5.348 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.904 4.287 -6.755 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.012 4.629 -5.286 1.00 0.00 H new ATOM 143 N GLU A 10 -7.554 5.681 -4.803 1.00 0.00 N ATOM 144 CA GLU A 10 -7.648 6.867 -3.985 1.00 0.00 C ATOM 145 C GLU A 10 -7.463 6.496 -2.544 1.00 0.00 C ATOM 146 O GLU A 10 -6.640 7.070 -1.834 1.00 0.00 O ATOM 147 CB GLU A 10 -9.024 7.544 -4.164 1.00 0.00 C ATOM 148 CG GLU A 10 -9.312 8.010 -5.604 1.00 0.00 C ATOM 149 CD GLU A 10 -8.195 8.927 -6.094 1.00 0.00 C ATOM 150 OE1 GLU A 10 -8.016 10.018 -5.490 1.00 0.00 O ATOM 151 OE2 GLU A 10 -7.496 8.541 -7.068 1.00 0.00 O ATOM 0 H GLU A 10 -8.472 5.265 -4.961 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.870 7.565 -4.293 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.803 6.847 -3.856 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.084 8.404 -3.496 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.399 7.146 -6.263 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.266 8.536 -5.640 1.00 0.00 H new ATOM 158 N ASN A 11 -8.230 5.491 -2.094 1.00 0.00 N ATOM 159 CA ASN A 11 -8.079 4.829 -0.842 1.00 0.00 C ATOM 160 C ASN A 11 -8.424 3.512 -1.420 1.00 0.00 C ATOM 161 O ASN A 11 -9.278 3.478 -2.307 1.00 0.00 O ATOM 162 CB ASN A 11 -9.133 5.144 0.253 1.00 0.00 C ATOM 163 CG ASN A 11 -8.961 4.161 1.421 1.00 0.00 C ATOM 164 OD1 ASN A 11 -7.840 3.987 1.917 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.058 3.488 1.867 1.00 0.00 N ATOM 0 H ASN A 11 -9.005 5.118 -2.642 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.143 5.034 -0.323 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.014 6.169 0.605 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.139 5.064 -0.160 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.970 2.818 2.631 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.968 3.654 1.437 1.00 0.00 H new ATOM 172 N CYS A 12 -7.765 2.461 -0.938 1.00 0.00 N ATOM 173 CA CYS A 12 -7.940 1.104 -1.372 1.00 0.00 C ATOM 174 C CYS A 12 -7.089 0.392 -0.362 1.00 0.00 C ATOM 175 O CYS A 12 -6.781 0.959 0.684 1.00 0.00 O ATOM 176 CB CYS A 12 -7.408 0.801 -2.813 1.00 0.00 C ATOM 177 SG CYS A 12 -8.447 1.360 -4.190 1.00 0.00 S ATOM 0 H CYS A 12 -7.066 2.551 -0.201 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.991 0.821 -1.428 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.425 1.261 -2.918 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.268 -0.276 -2.906 1.00 0.00 H new ATOM 182 N VAL A 13 -6.652 -0.839 -0.692 1.00 0.00 N ATOM 183 CA VAL A 13 -5.548 -1.539 -0.121 1.00 0.00 C ATOM 184 C VAL A 13 -4.813 -1.781 -1.407 1.00 0.00 C ATOM 185 O VAL A 13 -5.417 -1.615 -2.469 1.00 0.00 O ATOM 186 CB VAL A 13 -5.906 -2.867 0.541 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.514 -2.587 1.927 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.867 -3.694 -0.338 1.00 0.00 C ATOM 0 H VAL A 13 -7.113 -1.386 -1.419 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.040 -1.010 0.685 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.001 -3.463 0.660 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.773 -3.530 2.408 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.789 -2.054 2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.411 -1.979 1.814 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.101 -4.633 0.163 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.786 -3.131 -0.502 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.394 -3.903 -1.297 1.00 0.00 H new ATOM 198 N TYR A 14 -3.526 -2.192 -1.375 1.00 0.00 N ATOM 199 CA TYR A 14 -2.910 -2.792 -2.546 1.00 0.00 C ATOM 200 C TYR A 14 -3.317 -4.240 -2.510 1.00 0.00 C ATOM 201 O TYR A 14 -4.160 -4.633 -1.711 1.00 0.00 O ATOM 202 CB TYR A 14 -1.357 -2.624 -2.656 1.00 0.00 C ATOM 203 CG TYR A 14 -0.909 -1.989 -3.962 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.472 -2.371 -5.197 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.106 -1.013 -3.972 1.00 0.00 C ATOM 206 CE1 TYR A 14 -1.076 -1.759 -6.393 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.510 -0.400 -5.166 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.089 -0.768 -6.378 1.00 0.00 C ATOM 209 OH TYR A 14 0.295 -0.141 -7.583 1.00 0.00 O ATOM 0 H TYR A 14 -2.916 -2.115 -0.561 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.259 -2.273 -3.438 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.005 -2.013 -1.824 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.885 -3.602 -2.555 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.221 -3.149 -5.221 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.581 -0.732 -3.044 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.533 -2.052 -7.327 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.282 0.355 -5.152 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.466 -0.124 -8.200 1.00 0.00 H new ATOM 219 N HIS A 15 -2.744 -5.100 -3.361 1.00 0.00 N ATOM 220 CA HIS A 15 -2.982 -6.498 -3.274 1.00 0.00 C ATOM 221 C HIS A 15 -1.547 -6.825 -3.313 1.00 0.00 C ATOM 222 O HIS A 15 -0.769 -6.092 -3.928 1.00 0.00 O ATOM 223 CB HIS A 15 -3.723 -7.133 -4.470 1.00 0.00 C ATOM 224 CG HIS A 15 -5.216 -6.956 -4.386 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.834 -5.734 -4.444 1.00 0.00 N ATOM 226 CD2 HIS A 15 -6.185 -7.881 -4.194 1.00 0.00 C ATOM 227 CE1 HIS A 15 -7.138 -5.918 -4.290 1.00 0.00 C ATOM 228 NE2 HIS A 15 -7.378 -7.213 -4.138 1.00 0.00 N ATOM 0 H HIS A 15 -2.113 -4.824 -4.113 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.614 -6.832 -2.451 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.360 -6.687 -5.396 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.489 -8.197 -4.515 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.043 -8.948 -4.102 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.885 -5.138 -4.289 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.295 -7.639 -4.002 1.00 0.00 H new ATOM 237 N CYS A 16 -1.163 -7.869 -2.590 1.00 0.00 N ATOM 238 CA CYS A 16 0.174 -8.322 -2.517 1.00 0.00 C ATOM 239 C CYS A 16 -0.180 -9.682 -2.033 1.00 0.00 C ATOM 240 O CYS A 16 -1.347 -10.072 -2.118 1.00 0.00 O ATOM 241 CB CYS A 16 1.075 -7.535 -1.535 1.00 0.00 C ATOM 242 SG CYS A 16 2.822 -8.037 -1.589 1.00 0.00 S ATOM 0 H CYS A 16 -1.811 -8.424 -2.031 1.00 0.00 H new ATOM 0 HA CYS A 16 0.774 -8.236 -3.423 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.004 -6.471 -1.763 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.698 -7.670 -0.521 1.00 0.00 H new ATOM 247 N PHE A 17 0.792 -10.436 -1.521 1.00 0.00 N ATOM 248 CA PHE A 17 0.718 -11.842 -1.371 1.00 0.00 C ATOM 249 C PHE A 17 1.473 -12.002 -0.089 1.00 0.00 C ATOM 250 O PHE A 17 2.081 -11.009 0.326 1.00 0.00 O ATOM 251 CB PHE A 17 1.524 -12.512 -2.517 1.00 0.00 C ATOM 252 CG PHE A 17 1.082 -11.981 -3.865 1.00 0.00 C ATOM 253 CD1 PHE A 17 -0.204 -12.251 -4.369 1.00 0.00 C ATOM 254 CD2 PHE A 17 1.921 -11.109 -4.591 1.00 0.00 C ATOM 255 CE1 PHE A 17 -0.622 -11.707 -5.591 1.00 0.00 C ATOM 256 CE2 PHE A 17 1.504 -10.572 -5.815 1.00 0.00 C ATOM 257 CZ PHE A 17 0.237 -10.878 -6.320 1.00 0.00 C ATOM 0 H PHE A 17 1.676 -10.045 -1.195 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.286 -12.266 -1.383 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.589 -12.324 -2.378 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.384 -13.592 -2.483 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.876 -12.884 -3.808 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.894 -10.853 -4.199 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.609 -11.928 -5.970 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.162 -9.920 -6.370 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.078 -10.475 -7.271 1.00 0.00 H new ATOM 267 N PRO A 18 1.545 -13.155 0.559 1.00 0.00 N ATOM 268 CA PRO A 18 2.517 -13.422 1.612 1.00 0.00 C ATOM 269 C PRO A 18 3.911 -13.550 1.015 1.00 0.00 C ATOM 270 O PRO A 18 4.546 -14.595 1.139 1.00 0.00 O ATOM 271 CB PRO A 18 2.024 -14.745 2.235 1.00 0.00 C ATOM 272 CG PRO A 18 1.212 -15.427 1.125 1.00 0.00 C ATOM 273 CD PRO A 18 0.580 -14.242 0.397 1.00 0.00 C ATOM 0 HA PRO A 18 2.591 -12.629 2.356 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.860 -15.368 2.552 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.411 -14.562 3.117 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.846 -16.017 0.464 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.458 -16.102 1.531 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.410 -14.468 -0.656 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.387 -13.982 0.828 1.00 0.00 H new ATOM 281 N GLY A 19 4.404 -12.493 0.358 1.00 0.00 N ATOM 282 CA GLY A 19 5.683 -12.489 -0.264 1.00 0.00 C ATOM 283 C GLY A 19 5.674 -11.160 -0.917 1.00 0.00 C ATOM 284 O GLY A 19 4.762 -10.840 -1.677 1.00 0.00 O ATOM 0 H GLY A 19 3.897 -11.614 0.256 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.493 -12.588 0.458 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.795 -13.301 -0.982 1.00 0.00 H new ATOM 288 N SER A 20 6.682 -10.324 -0.621 1.00 0.00 N ATOM 289 CA SER A 20 6.815 -8.965 -1.071 1.00 0.00 C ATOM 290 C SER A 20 7.331 -8.879 -2.487 1.00 0.00 C ATOM 291 O SER A 20 8.126 -7.998 -2.814 1.00 0.00 O ATOM 292 CB SER A 20 7.845 -8.252 -0.161 1.00 0.00 C ATOM 293 OG SER A 20 7.728 -8.721 1.182 1.00 0.00 O ATOM 0 H SER A 20 7.459 -10.613 -0.027 1.00 0.00 H new ATOM 0 HA SER A 20 5.828 -8.503 -1.031 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.854 -8.434 -0.530 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.684 -7.174 -0.192 1.00 0.00 H new ATOM 0 HG SER A 20 8.482 -8.388 1.712 1.00 0.00 H new ATOM 299 N SER A 21 6.887 -9.797 -3.367 1.00 0.00 N ATOM 300 CA SER A 21 7.518 -10.126 -4.615 1.00 0.00 C ATOM 301 C SER A 21 7.370 -8.992 -5.582 1.00 0.00 C ATOM 302 O SER A 21 8.342 -8.357 -5.983 1.00 0.00 O ATOM 303 CB SER A 21 6.875 -11.410 -5.190 1.00 0.00 C ATOM 304 OG SER A 21 5.469 -11.426 -4.930 1.00 0.00 O ATOM 0 H SER A 21 6.041 -10.341 -3.200 1.00 0.00 H new ATOM 0 HA SER A 21 8.581 -10.300 -4.449 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.053 -11.463 -6.264 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.343 -12.288 -4.746 1.00 0.00 H new ATOM 0 HG SER A 21 5.077 -12.244 -5.301 1.00 0.00 H new ATOM 310 N GLY A 22 6.112 -8.696 -5.956 1.00 0.00 N ATOM 311 CA GLY A 22 5.815 -7.654 -6.908 1.00 0.00 C ATOM 312 C GLY A 22 5.863 -6.323 -6.229 1.00 0.00 C ATOM 313 O GLY A 22 6.076 -5.290 -6.869 1.00 0.00 O ATOM 0 H GLY A 22 5.288 -9.180 -5.599 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.533 -7.681 -7.727 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.829 -7.816 -7.343 1.00 0.00 H new ATOM 317 N CYS A 23 5.670 -6.312 -4.889 1.00 0.00 N ATOM 318 CA CYS A 23 5.520 -5.064 -4.189 1.00 0.00 C ATOM 319 C CYS A 23 6.852 -4.409 -3.943 1.00 0.00 C ATOM 320 O CYS A 23 6.880 -3.211 -3.675 1.00 0.00 O ATOM 321 CB CYS A 23 4.689 -5.113 -2.888 1.00 0.00 C ATOM 322 SG CYS A 23 4.073 -3.451 -2.445 1.00 0.00 S ATOM 0 H CYS A 23 5.619 -7.145 -4.303 1.00 0.00 H new ATOM 0 HA CYS A 23 4.927 -4.455 -4.871 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.848 -5.795 -3.014 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.300 -5.507 -2.076 1.00 0.00 H new ATOM 327 N ASP A 24 7.991 -5.126 -4.095 1.00 0.00 N ATOM 328 CA ASP A 24 9.314 -4.520 -4.120 1.00 0.00 C ATOM 329 C ASP A 24 9.348 -3.406 -5.150 1.00 0.00 C ATOM 330 O ASP A 24 9.600 -2.246 -4.828 1.00 0.00 O ATOM 331 CB ASP A 24 10.410 -5.583 -4.421 1.00 0.00 C ATOM 332 CG ASP A 24 11.826 -5.010 -4.300 1.00 0.00 C ATOM 333 OD1 ASP A 24 12.171 -4.518 -3.193 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.578 -5.064 -5.310 1.00 0.00 O ATOM 0 H ASP A 24 8.002 -6.140 -4.203 1.00 0.00 H new ATOM 0 HA ASP A 24 9.524 -4.100 -3.136 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.299 -6.420 -3.732 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.265 -5.976 -5.427 1.00 0.00 H new ATOM 339 N THR A 25 8.990 -3.736 -6.404 1.00 0.00 N ATOM 340 CA THR A 25 8.838 -2.807 -7.489 1.00 0.00 C ATOM 341 C THR A 25 7.774 -1.761 -7.221 1.00 0.00 C ATOM 342 O THR A 25 8.006 -0.574 -7.452 1.00 0.00 O ATOM 343 CB THR A 25 8.514 -3.555 -8.775 1.00 0.00 C ATOM 344 OG1 THR A 25 8.079 -4.893 -8.507 1.00 0.00 O ATOM 345 CG2 THR A 25 9.803 -3.648 -9.617 1.00 0.00 C ATOM 0 H THR A 25 8.796 -4.699 -6.678 1.00 0.00 H new ATOM 0 HA THR A 25 9.787 -2.281 -7.592 1.00 0.00 H new ATOM 0 HB THR A 25 7.719 -3.018 -9.293 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.197 -4.871 -8.081 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.594 -4.181 -10.545 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.160 -2.644 -9.848 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.567 -4.185 -9.055 1.00 0.00 H new ATOM 353 N LEU A 26 6.579 -2.173 -6.727 1.00 0.00 N ATOM 354 CA LEU A 26 5.446 -1.282 -6.579 1.00 0.00 C ATOM 355 C LEU A 26 5.712 -0.236 -5.546 1.00 0.00 C ATOM 356 O LEU A 26 5.378 0.932 -5.714 1.00 0.00 O ATOM 357 CB LEU A 26 4.141 -1.978 -6.151 1.00 0.00 C ATOM 358 CG LEU A 26 3.593 -2.961 -7.202 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.474 -3.829 -6.598 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.133 -2.231 -8.480 1.00 0.00 C ATOM 0 H LEU A 26 6.395 -3.130 -6.427 1.00 0.00 H new ATOM 0 HA LEU A 26 5.317 -0.860 -7.576 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.315 -2.515 -5.219 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.385 -1.220 -5.946 1.00 0.00 H new ATOM 0 HG LEU A 26 4.404 -3.625 -7.500 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.099 -4.518 -7.355 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.869 -4.396 -5.755 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.661 -3.188 -6.256 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.753 -2.958 -9.198 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.344 -1.522 -8.230 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.976 -1.697 -8.917 1.00 0.00 H new ATOM 372 N CYS A 27 6.352 -0.633 -4.435 1.00 0.00 N ATOM 373 CA CYS A 27 6.691 0.281 -3.373 1.00 0.00 C ATOM 374 C CYS A 27 7.664 1.312 -3.879 1.00 0.00 C ATOM 375 O CYS A 27 7.481 2.503 -3.630 1.00 0.00 O ATOM 376 CB CYS A 27 7.276 -0.444 -2.138 1.00 0.00 C ATOM 377 SG CYS A 27 7.261 0.583 -0.644 1.00 0.00 S ATOM 0 H CYS A 27 6.641 -1.596 -4.264 1.00 0.00 H new ATOM 0 HA CYS A 27 5.770 0.768 -3.053 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.705 -1.354 -1.953 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.300 -0.749 -2.353 1.00 0.00 H new ATOM 382 N LYS A 28 8.680 0.885 -4.671 1.00 0.00 N ATOM 383 CA LYS A 28 9.679 1.784 -5.204 1.00 0.00 C ATOM 384 C LYS A 28 9.058 2.781 -6.145 1.00 0.00 C ATOM 385 O LYS A 28 9.333 3.976 -6.049 1.00 0.00 O ATOM 386 CB LYS A 28 10.814 1.071 -5.979 1.00 0.00 C ATOM 387 CG LYS A 28 11.734 0.193 -5.111 1.00 0.00 C ATOM 388 CD LYS A 28 12.698 0.967 -4.197 1.00 0.00 C ATOM 389 CE LYS A 28 13.797 0.074 -3.598 1.00 0.00 C ATOM 390 NZ LYS A 28 13.222 -1.006 -2.760 1.00 0.00 N ATOM 0 H LYS A 28 8.810 -0.089 -4.944 1.00 0.00 H new ATOM 0 HA LYS A 28 10.108 2.270 -4.328 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.370 0.450 -6.757 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.421 1.824 -6.481 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.114 -0.456 -4.493 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.318 -0.453 -5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.161 1.774 -4.765 1.00 0.00 H new ATOM 0 HD3 LYS A 28 12.132 1.430 -3.389 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.390 -0.364 -4.401 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.474 0.681 -2.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 13.989 -1.600 -2.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.691 -0.587 -1.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.582 -1.589 -3.336 1.00 0.00 H new ATOM 404 N GLU A 29 8.187 2.336 -7.082 1.00 0.00 N ATOM 405 CA GLU A 29 7.664 3.220 -8.111 1.00 0.00 C ATOM 406 C GLU A 29 6.664 4.214 -7.566 1.00 0.00 C ATOM 407 O GLU A 29 6.366 5.214 -8.216 1.00 0.00 O ATOM 408 CB GLU A 29 7.038 2.473 -9.316 1.00 0.00 C ATOM 409 CG GLU A 29 5.756 1.693 -8.983 1.00 0.00 C ATOM 410 CD GLU A 29 5.325 0.828 -10.164 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.098 -0.096 -10.535 1.00 0.00 O ATOM 412 OE2 GLU A 29 4.213 1.071 -10.703 1.00 0.00 O ATOM 0 H GLU A 29 7.844 1.377 -7.134 1.00 0.00 H new ATOM 0 HA GLU A 29 8.541 3.757 -8.472 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.815 3.196 -10.100 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.775 1.780 -9.721 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.924 1.064 -8.109 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.958 2.389 -8.726 1.00 0.00 H new ATOM 419 N LYS A 30 6.136 3.971 -6.343 1.00 0.00 N ATOM 420 CA LYS A 30 5.259 4.899 -5.665 1.00 0.00 C ATOM 421 C LYS A 30 6.063 5.801 -4.769 1.00 0.00 C ATOM 422 O LYS A 30 5.535 6.769 -4.223 1.00 0.00 O ATOM 423 CB LYS A 30 4.182 4.186 -4.817 1.00 0.00 C ATOM 424 CG LYS A 30 3.206 3.341 -5.658 1.00 0.00 C ATOM 425 CD LYS A 30 2.333 4.141 -6.643 1.00 0.00 C ATOM 426 CE LYS A 30 1.367 3.261 -7.450 1.00 0.00 C ATOM 427 NZ LYS A 30 2.101 2.253 -8.251 1.00 0.00 N ATOM 0 H LYS A 30 6.319 3.118 -5.815 1.00 0.00 H new ATOM 0 HA LYS A 30 4.751 5.475 -6.438 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.672 3.543 -4.086 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.617 4.932 -4.258 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.779 2.604 -6.220 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.552 2.789 -4.983 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.760 4.884 -6.089 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.979 4.685 -7.332 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.677 2.758 -6.772 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.766 3.887 -8.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.044 2.502 -9.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.098 2.234 -7.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.677 1.315 -8.101 1.00 0.00 H new ATOM 441 N GLY A 31 7.377 5.529 -4.626 1.00 0.00 N ATOM 442 CA GLY A 31 8.277 6.399 -3.920 1.00 0.00 C ATOM 443 C GLY A 31 8.304 6.033 -2.477 1.00 0.00 C ATOM 444 O GLY A 31 8.476 6.902 -1.627 1.00 0.00 O ATOM 0 H GLY A 31 7.822 4.693 -5.006 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.279 6.322 -4.343 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.961 7.436 -4.036 1.00 0.00 H new ATOM 448 N GLY A 32 8.125 4.731 -2.162 1.00 0.00 N ATOM 449 CA GLY A 32 8.336 4.199 -0.846 1.00 0.00 C ATOM 450 C GLY A 32 9.679 3.562 -0.930 1.00 0.00 C ATOM 451 O GLY A 32 10.110 3.133 -2.002 1.00 0.00 O ATOM 0 H GLY A 32 7.826 4.031 -2.841 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.312 4.983 -0.089 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.566 3.475 -0.579 1.00 0.00 H new ATOM 455 N THR A 33 10.408 3.512 0.198 1.00 0.00 N ATOM 456 CA THR A 33 11.804 3.169 0.157 1.00 0.00 C ATOM 457 C THR A 33 11.959 1.673 0.102 1.00 0.00 C ATOM 458 O THR A 33 12.779 1.139 -0.643 1.00 0.00 O ATOM 459 CB THR A 33 12.553 3.775 1.326 1.00 0.00 C ATOM 460 OG1 THR A 33 11.846 3.580 2.550 1.00 0.00 O ATOM 461 CG2 THR A 33 12.678 5.290 1.056 1.00 0.00 C ATOM 0 H THR A 33 10.042 3.706 1.130 1.00 0.00 H new ATOM 0 HA THR A 33 12.246 3.590 -0.746 1.00 0.00 H new ATOM 0 HB THR A 33 13.528 3.298 1.421 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.353 3.980 3.288 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.214 5.763 1.879 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.225 5.450 0.127 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.683 5.728 0.971 1.00 0.00 H new ATOM 469 N SER A 34 11.180 0.940 0.909 1.00 0.00 N ATOM 470 CA SER A 34 11.054 -0.475 0.816 1.00 0.00 C ATOM 471 C SER A 34 9.773 -0.637 1.559 1.00 0.00 C ATOM 472 O SER A 34 9.186 0.362 1.997 1.00 0.00 O ATOM 473 CB SER A 34 12.229 -1.267 1.436 1.00 0.00 C ATOM 474 OG SER A 34 13.374 -1.124 0.599 1.00 0.00 O ATOM 0 H SER A 34 10.616 1.349 1.655 1.00 0.00 H new ATOM 0 HA SER A 34 11.066 -0.868 -0.201 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.446 -0.897 2.438 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.964 -2.320 1.535 1.00 0.00 H new ATOM 0 HG SER A 34 13.208 -0.423 -0.066 1.00 0.00 H new ATOM 480 N GLY A 35 9.305 -1.886 1.695 1.00 0.00 N ATOM 481 CA GLY A 35 7.996 -2.187 2.151 1.00 0.00 C ATOM 482 C GLY A 35 8.106 -3.662 2.239 1.00 0.00 C ATOM 483 O GLY A 35 9.190 -4.193 1.989 1.00 0.00 O ATOM 0 H GLY A 35 9.861 -2.714 1.479 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.770 -1.725 3.112 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.224 -1.865 1.453 1.00 0.00 H new ATOM 487 N HIS A 36 6.999 -4.342 2.581 1.00 0.00 N ATOM 488 CA HIS A 36 6.940 -5.753 2.817 1.00 0.00 C ATOM 489 C HIS A 36 5.474 -5.944 2.645 1.00 0.00 C ATOM 490 O HIS A 36 4.791 -4.962 2.347 1.00 0.00 O ATOM 491 CB HIS A 36 7.397 -6.201 4.235 1.00 0.00 C ATOM 492 CG HIS A 36 6.691 -5.524 5.389 1.00 0.00 C ATOM 493 ND1 HIS A 36 5.486 -5.948 5.887 1.00 0.00 N ATOM 494 CD2 HIS A 36 7.059 -4.441 6.114 1.00 0.00 C ATOM 495 CE1 HIS A 36 5.137 -5.145 6.882 1.00 0.00 C ATOM 496 NE2 HIS A 36 6.076 -4.222 7.042 1.00 0.00 N ATOM 0 H HIS A 36 6.095 -3.884 2.700 1.00 0.00 H new ATOM 0 HA HIS A 36 7.602 -6.333 2.174 1.00 0.00 H new ATOM 0 HB2 HIS A 36 7.250 -7.277 4.322 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.467 -6.017 4.328 1.00 0.00 H new ATOM 0 HD2 HIS A 36 7.959 -3.859 5.985 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.234 -5.229 7.468 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.067 -3.476 7.738 1.00 0.00 H new ATOM 505 N CYS A 37 4.927 -7.160 2.850 1.00 0.00 N ATOM 506 CA CYS A 37 3.511 -7.386 2.737 1.00 0.00 C ATOM 507 C CYS A 37 3.230 -8.316 3.863 1.00 0.00 C ATOM 508 O CYS A 37 4.167 -8.924 4.379 1.00 0.00 O ATOM 509 CB CYS A 37 3.105 -8.066 1.414 1.00 0.00 C ATOM 510 SG CYS A 37 3.582 -7.047 -0.009 1.00 0.00 S ATOM 0 H CYS A 37 5.466 -7.991 3.095 1.00 0.00 H new ATOM 0 HA CYS A 37 2.961 -6.446 2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.581 -9.044 1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.028 -8.234 1.402 1.00 0.00 H new ATOM 515 N GLY A 38 1.951 -8.436 4.277 1.00 0.00 N ATOM 516 CA GLY A 38 1.539 -9.292 5.362 1.00 0.00 C ATOM 517 C GLY A 38 0.567 -8.472 6.138 1.00 0.00 C ATOM 518 O GLY A 38 0.952 -7.482 6.758 1.00 0.00 O ATOM 0 H GLY A 38 1.180 -7.925 3.848 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.078 -10.208 4.992 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.388 -9.589 5.978 1.00 0.00 H new ATOM 522 N PHE A 39 -0.734 -8.820 6.098 1.00 0.00 N ATOM 523 CA PHE A 39 -1.780 -8.039 6.683 1.00 0.00 C ATOM 524 C PHE A 39 -2.901 -9.015 6.500 1.00 0.00 C ATOM 525 O PHE A 39 -2.647 -10.084 5.946 1.00 0.00 O ATOM 526 CB PHE A 39 -2.062 -6.740 5.871 1.00 0.00 C ATOM 527 CG PHE A 39 -2.940 -5.716 6.540 1.00 0.00 C ATOM 528 CD1 PHE A 39 -3.222 -5.688 7.919 1.00 0.00 C ATOM 529 CD2 PHE A 39 -3.481 -4.711 5.726 1.00 0.00 C ATOM 530 CE1 PHE A 39 -4.053 -4.698 8.451 1.00 0.00 C ATOM 531 CE2 PHE A 39 -4.292 -3.705 6.255 1.00 0.00 C ATOM 532 CZ PHE A 39 -4.583 -3.700 7.625 1.00 0.00 C ATOM 0 H PHE A 39 -1.067 -9.671 5.645 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.589 -7.688 7.697 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.107 -6.270 5.633 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.523 -7.021 4.924 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -2.794 -6.436 8.570 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -3.266 -4.715 4.668 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -4.287 -4.703 9.505 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.692 -2.935 5.612 1.00 0.00 H new ATOM 0 HZ PHE A 39 -5.214 -2.929 8.042 1.00 0.00 H new ATOM 542 N LYS A 40 -4.134 -8.678 6.923 1.00 0.00 N ATOM 543 CA LYS A 40 -5.345 -9.330 6.522 1.00 0.00 C ATOM 544 C LYS A 40 -6.233 -8.153 6.747 1.00 0.00 C ATOM 545 O LYS A 40 -5.911 -7.354 7.627 1.00 0.00 O ATOM 546 CB LYS A 40 -5.839 -10.485 7.432 1.00 0.00 C ATOM 547 CG LYS A 40 -5.033 -11.784 7.267 1.00 0.00 C ATOM 548 CD LYS A 40 -5.564 -12.948 8.119 1.00 0.00 C ATOM 549 CE LYS A 40 -4.856 -14.285 7.847 1.00 0.00 C ATOM 550 NZ LYS A 40 -3.411 -14.209 8.168 1.00 0.00 N ATOM 0 H LYS A 40 -4.295 -7.912 7.578 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.279 -9.810 5.545 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -5.787 -10.165 8.473 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.887 -10.687 7.212 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -5.044 -12.078 6.217 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.993 -11.594 7.534 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.452 -12.696 9.173 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.631 -13.067 7.931 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -5.321 -15.072 8.441 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.983 -14.559 6.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.970 -15.137 8.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.957 -13.498 7.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.291 -13.938 9.165 1.00 0.00 H new ATOM 564 N VAL A 41 -7.326 -7.987 5.977 1.00 0.00 N ATOM 565 CA VAL A 41 -8.289 -6.954 6.227 1.00 0.00 C ATOM 566 C VAL A 41 -9.448 -7.582 5.523 1.00 0.00 C ATOM 567 O VAL A 41 -9.272 -8.590 4.835 1.00 0.00 O ATOM 568 CB VAL A 41 -8.042 -5.578 5.584 1.00 0.00 C ATOM 569 CG1 VAL A 41 -7.949 -4.550 6.732 1.00 0.00 C ATOM 570 CG2 VAL A 41 -6.757 -5.564 4.732 1.00 0.00 C ATOM 0 H VAL A 41 -7.545 -8.575 5.173 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.345 -6.708 7.287 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.859 -5.334 4.905 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.774 -3.557 6.318 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -8.882 -4.548 7.296 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.126 -4.818 7.394 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.620 -4.574 4.296 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -5.900 -5.805 5.361 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.841 -6.303 3.935 1.00 0.00 H new ATOM 580 N GLY A 42 -10.644 -6.963 5.627 1.00 0.00 N ATOM 581 CA GLY A 42 -11.812 -7.342 4.868 1.00 0.00 C ATOM 582 C GLY A 42 -11.723 -6.561 3.598 1.00 0.00 C ATOM 583 O GLY A 42 -12.385 -5.545 3.417 1.00 0.00 O ATOM 0 H GLY A 42 -10.807 -6.176 6.256 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.823 -8.414 4.671 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -12.728 -7.108 5.411 1.00 0.00 H new ATOM 587 N HIS A 43 -10.829 -7.019 2.712 1.00 0.00 N ATOM 588 CA HIS A 43 -10.433 -6.321 1.526 1.00 0.00 C ATOM 589 C HIS A 43 -9.501 -7.326 0.935 1.00 0.00 C ATOM 590 O HIS A 43 -9.618 -7.707 -0.226 1.00 0.00 O ATOM 591 CB HIS A 43 -9.659 -4.998 1.804 1.00 0.00 C ATOM 592 CG HIS A 43 -10.372 -3.740 1.375 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.842 -2.504 1.623 1.00 0.00 N ATOM 594 CD2 HIS A 43 -11.484 -3.549 0.626 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.604 -1.590 1.042 1.00 0.00 C ATOM 596 NE2 HIS A 43 -11.611 -2.198 0.430 1.00 0.00 N ATOM 0 H HIS A 43 -10.358 -7.917 2.823 1.00 0.00 H new ATOM 0 HA HIS A 43 -11.279 -6.009 0.914 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -9.451 -4.934 2.872 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -8.697 -5.044 1.294 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -12.146 -4.316 0.253 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.433 -0.524 1.063 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -12.354 -1.739 -0.097 1.00 0.00 H new ATOM 605 N GLY A 44 -8.557 -7.809 1.766 1.00 0.00 N ATOM 606 CA GLY A 44 -7.651 -8.837 1.366 1.00 0.00 C ATOM 607 C GLY A 44 -6.519 -8.727 2.321 1.00 0.00 C ATOM 608 O GLY A 44 -6.546 -9.310 3.401 1.00 0.00 O ATOM 0 H GLY A 44 -8.423 -7.482 2.723 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.119 -9.820 1.417 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.318 -8.695 0.338 1.00 0.00 H new ATOM 612 N LEU A 45 -5.496 -7.951 1.940 1.00 0.00 N ATOM 613 CA LEU A 45 -4.245 -7.792 2.608 1.00 0.00 C ATOM 614 C LEU A 45 -3.801 -6.598 1.818 1.00 0.00 C ATOM 615 O LEU A 45 -4.532 -6.198 0.908 1.00 0.00 O ATOM 616 CB LEU A 45 -3.431 -9.117 2.527 1.00 0.00 C ATOM 617 CG LEU A 45 -1.883 -9.155 2.496 1.00 0.00 C ATOM 618 CD1 LEU A 45 -1.383 -10.555 2.914 1.00 0.00 C ATOM 619 CD2 LEU A 45 -1.307 -8.865 1.102 1.00 0.00 C ATOM 0 H LEU A 45 -5.548 -7.386 1.092 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.186 -7.622 3.683 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.738 -9.722 3.380 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.771 -9.635 1.630 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.547 -8.380 3.185 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.293 -10.574 2.890 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.728 -10.778 3.924 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.775 -11.302 2.224 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.219 -8.905 1.142 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.672 -9.610 0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.621 -7.873 0.778 1.00 0.00 H new ATOM 631 N ALA A 46 -2.665 -5.960 2.157 1.00 0.00 N ATOM 632 CA ALA A 46 -2.245 -4.738 1.536 1.00 0.00 C ATOM 633 C ALA A 46 -0.765 -4.872 1.574 1.00 0.00 C ATOM 634 O ALA A 46 -0.262 -5.913 2.002 1.00 0.00 O ATOM 635 CB ALA A 46 -2.641 -3.474 2.322 1.00 0.00 C ATOM 0 H ALA A 46 -2.025 -6.298 2.876 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.697 -4.614 0.552 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.289 -2.590 1.790 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.726 -3.431 2.420 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.189 -3.505 3.313 1.00 0.00 H new ATOM 641 N CYS A 47 -0.025 -3.819 1.157 1.00 0.00 N ATOM 642 CA CYS A 47 1.418 -3.922 1.102 1.00 0.00 C ATOM 643 C CYS A 47 1.834 -2.873 2.074 1.00 0.00 C ATOM 644 O CYS A 47 1.030 -1.995 2.344 1.00 0.00 O ATOM 645 CB CYS A 47 1.957 -3.649 -0.326 1.00 0.00 C ATOM 646 SG CYS A 47 3.766 -3.555 -0.462 1.00 0.00 S ATOM 0 H CYS A 47 -0.407 -2.919 0.865 1.00 0.00 H new ATOM 0 HA CYS A 47 1.803 -4.913 1.342 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.599 -4.436 -0.989 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.532 -2.712 -0.685 1.00 0.00 H new ATOM 651 N TRP A 48 3.052 -2.913 2.652 1.00 0.00 N ATOM 652 CA TRP A 48 3.557 -1.858 3.509 1.00 0.00 C ATOM 653 C TRP A 48 4.411 -1.006 2.622 1.00 0.00 C ATOM 654 O TRP A 48 4.957 -1.511 1.645 1.00 0.00 O ATOM 655 CB TRP A 48 4.405 -2.387 4.707 1.00 0.00 C ATOM 656 CG TRP A 48 4.923 -1.344 5.697 1.00 0.00 C ATOM 657 CD1 TRP A 48 6.107 -0.652 5.679 1.00 0.00 C ATOM 658 CD2 TRP A 48 4.197 -0.863 6.843 1.00 0.00 C ATOM 659 NE1 TRP A 48 6.138 0.275 6.696 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.974 0.162 7.426 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.967 -1.225 7.383 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.520 0.854 8.545 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.517 -0.540 8.521 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.280 0.491 9.090 1.00 0.00 C ATOM 0 H TRP A 48 3.704 -3.688 2.527 1.00 0.00 H new ATOM 0 HA TRP A 48 2.725 -1.317 3.961 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.802 -3.109 5.258 1.00 0.00 H new ATOM 0 HB3 TRP A 48 5.261 -2.928 4.305 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.903 -0.812 4.967 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.895 0.934 6.879 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.375 -2.011 6.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.107 1.649 8.982 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.570 -0.810 8.965 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.907 1.012 9.959 1.00 0.00 H new ATOM 675 N CYS A 49 4.585 0.293 2.947 1.00 0.00 N ATOM 676 CA CYS A 49 5.649 1.053 2.351 1.00 0.00 C ATOM 677 C CYS A 49 6.026 1.952 3.463 1.00 0.00 C ATOM 678 O CYS A 49 5.190 2.257 4.314 1.00 0.00 O ATOM 679 CB CYS A 49 5.262 1.934 1.147 1.00 0.00 C ATOM 680 SG CYS A 49 5.291 1.019 -0.413 1.00 0.00 S ATOM 0 H CYS A 49 4.003 0.808 3.608 1.00 0.00 H new ATOM 0 HA CYS A 49 6.410 0.381 1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.265 2.345 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.948 2.779 1.083 1.00 0.00 H new ATOM 685 N ASN A 50 7.303 2.375 3.474 1.00 0.00 N ATOM 686 CA ASN A 50 7.813 3.287 4.453 1.00 0.00 C ATOM 687 C ASN A 50 8.258 4.425 3.601 1.00 0.00 C ATOM 688 O ASN A 50 8.764 4.200 2.501 1.00 0.00 O ATOM 689 CB ASN A 50 9.035 2.730 5.242 1.00 0.00 C ATOM 690 CG ASN A 50 8.820 2.919 6.747 1.00 0.00 C ATOM 691 OD1 ASN A 50 7.977 2.220 7.326 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.568 3.863 7.388 1.00 0.00 N ATOM 0 H ASN A 50 7.997 2.077 2.788 1.00 0.00 H new ATOM 0 HA ASN A 50 7.072 3.522 5.217 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.172 1.672 5.016 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.944 3.243 4.929 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.445 4.018 8.389 1.00 0.00 H new ATOM 0 HD22 ASN A 50 10.250 4.414 6.867 1.00 0.00 H new ATOM 699 N ALA A 51 8.071 5.659 4.112 1.00 0.00 N ATOM 700 CA ALA A 51 8.565 6.902 3.576 1.00 0.00 C ATOM 701 C ALA A 51 7.892 7.264 2.287 1.00 0.00 C ATOM 702 O ALA A 51 8.555 7.590 1.306 1.00 0.00 O ATOM 703 CB ALA A 51 10.099 6.969 3.424 1.00 0.00 C ATOM 0 H ALA A 51 7.533 5.801 4.967 1.00 0.00 H new ATOM 0 HA ALA A 51 8.305 7.645 4.330 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.382 7.939 3.014 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.567 6.837 4.399 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.433 6.179 2.751 1.00 0.00 H new ATOM 709 N LEU A 52 6.540 7.259 2.278 1.00 0.00 N ATOM 710 CA LEU A 52 5.805 7.679 1.108 1.00 0.00 C ATOM 711 C LEU A 52 5.528 9.138 1.312 1.00 0.00 C ATOM 712 O LEU A 52 5.093 9.482 2.410 1.00 0.00 O ATOM 713 CB LEU A 52 4.439 6.983 0.921 1.00 0.00 C ATOM 714 CG LEU A 52 4.546 5.550 0.369 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.210 4.811 0.527 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.001 5.520 -1.101 1.00 0.00 C ATOM 0 H LEU A 52 5.960 6.970 3.066 1.00 0.00 H new ATOM 0 HA LEU A 52 6.401 7.432 0.230 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.921 6.956 1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.827 7.579 0.244 1.00 0.00 H new ATOM 0 HG LEU A 52 5.311 5.040 0.955 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.305 3.800 0.131 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.943 4.764 1.583 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.433 5.344 -0.021 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.061 4.487 -1.442 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.284 6.064 -1.715 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.982 5.988 -1.188 1.00 0.00 H new ATOM 728 N PRO A 53 5.738 10.038 0.356 1.00 0.00 N ATOM 729 CA PRO A 53 5.370 11.431 0.503 1.00 0.00 C ATOM 730 C PRO A 53 3.874 11.579 0.490 1.00 0.00 C ATOM 731 O PRO A 53 3.148 10.625 0.221 1.00 0.00 O ATOM 732 CB PRO A 53 5.985 12.139 -0.721 1.00 0.00 C ATOM 733 CG PRO A 53 7.031 11.163 -1.268 1.00 0.00 C ATOM 734 CD PRO A 53 6.473 9.794 -0.884 1.00 0.00 C ATOM 0 HA PRO A 53 5.726 11.852 1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.225 12.362 -1.470 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.442 13.088 -0.439 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.147 11.261 -2.347 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.012 11.336 -0.825 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.820 9.398 -1.662 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.271 9.066 -0.737 1.00 0.00 H new ATOM 742 N ASP A 54 3.385 12.792 0.762 1.00 0.00 N ATOM 743 CA ASP A 54 1.969 13.033 0.887 1.00 0.00 C ATOM 744 C ASP A 54 1.329 13.351 -0.443 1.00 0.00 C ATOM 745 O ASP A 54 0.288 14.005 -0.494 1.00 0.00 O ATOM 746 CB ASP A 54 1.685 14.200 1.850 1.00 0.00 C ATOM 747 CG ASP A 54 2.269 13.888 3.230 1.00 0.00 C ATOM 748 OD1 ASP A 54 1.772 12.929 3.880 1.00 0.00 O ATOM 749 OD2 ASP A 54 3.226 14.594 3.645 1.00 0.00 O ATOM 0 H ASP A 54 3.965 13.620 0.899 1.00 0.00 H new ATOM 0 HA ASP A 54 1.539 12.112 1.280 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.121 15.120 1.460 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.610 14.365 1.929 1.00 0.00 H new ATOM 754 N ASN A 55 1.910 12.871 -1.565 1.00 0.00 N ATOM 755 CA ASN A 55 1.241 12.890 -2.849 1.00 0.00 C ATOM 756 C ASN A 55 0.632 11.528 -3.054 1.00 0.00 C ATOM 757 O ASN A 55 -0.103 11.308 -4.014 1.00 0.00 O ATOM 758 CB ASN A 55 2.159 13.255 -4.059 1.00 0.00 C ATOM 759 CG ASN A 55 3.211 12.175 -4.370 1.00 0.00 C ATOM 760 OD1 ASN A 55 3.979 11.787 -3.483 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.221 11.665 -5.633 1.00 0.00 N ATOM 0 H ASN A 55 2.846 12.467 -1.588 1.00 0.00 H new ATOM 0 HA ASN A 55 0.493 13.682 -2.821 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.539 13.414 -4.942 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.666 14.197 -3.851 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.883 10.930 -5.881 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.567 12.019 -6.331 1.00 0.00 H new ATOM 768 N VAL A 56 0.956 10.580 -2.151 1.00 0.00 N ATOM 769 CA VAL A 56 0.527 9.211 -2.214 1.00 0.00 C ATOM 770 C VAL A 56 -0.596 9.157 -1.207 1.00 0.00 C ATOM 771 O VAL A 56 -0.956 10.177 -0.621 1.00 0.00 O ATOM 772 CB VAL A 56 1.666 8.238 -1.893 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.395 6.849 -2.517 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.996 8.822 -2.433 1.00 0.00 C ATOM 0 H VAL A 56 1.543 10.776 -1.340 1.00 0.00 H new ATOM 0 HA VAL A 56 0.205 8.906 -3.209 1.00 0.00 H new ATOM 0 HB VAL A 56 1.734 8.110 -0.813 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.217 6.175 -2.276 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.465 6.445 -2.116 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.311 6.946 -3.599 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.812 8.136 -2.209 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.922 8.958 -3.512 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.190 9.784 -1.959 1.00 0.00 H new ATOM 784 N GLY A 57 -1.185 7.977 -0.970 1.00 0.00 N ATOM 785 CA GLY A 57 -2.322 7.801 -0.126 1.00 0.00 C ATOM 786 C GLY A 57 -2.047 6.414 0.308 1.00 0.00 C ATOM 787 O GLY A 57 -1.177 5.763 -0.276 1.00 0.00 O ATOM 0 H GLY A 57 -0.855 7.105 -1.385 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.349 8.508 0.703 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.267 7.900 -0.660 1.00 0.00 H new ATOM 791 N ILE A 58 -2.744 5.931 1.344 1.00 0.00 N ATOM 792 CA ILE A 58 -2.403 4.708 1.990 1.00 0.00 C ATOM 793 C ILE A 58 -3.734 4.336 2.514 1.00 0.00 C ATOM 794 O ILE A 58 -4.711 4.970 2.118 1.00 0.00 O ATOM 795 CB ILE A 58 -1.388 4.842 3.122 1.00 0.00 C ATOM 796 CG1 ILE A 58 -1.755 5.912 4.172 1.00 0.00 C ATOM 797 CG2 ILE A 58 0.022 5.048 2.533 1.00 0.00 C ATOM 798 CD1 ILE A 58 -0.861 5.792 5.404 1.00 0.00 C ATOM 0 H ILE A 58 -3.560 6.397 1.741 1.00 0.00 H new ATOM 0 HA ILE A 58 -1.914 3.993 1.328 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.403 3.907 3.683 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -1.651 6.906 3.737 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.799 5.799 4.463 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.745 5.143 3.344 1.00 0.00 H new ATOM 0 HG22 ILE A 58 0.285 4.192 1.911 1.00 0.00 H new ATOM 0 HG23 ILE A 58 0.034 5.954 1.927 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.138 6.556 6.130 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.986 4.805 5.850 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.180 5.929 5.113 1.00 0.00 H new ATOM 810 N ILE A 59 -3.815 3.322 3.409 1.00 0.00 N ATOM 811 CA ILE A 59 -5.058 2.880 4.001 1.00 0.00 C ATOM 812 C ILE A 59 -5.616 3.999 4.833 1.00 0.00 C ATOM 813 O ILE A 59 -5.052 4.378 5.859 1.00 0.00 O ATOM 814 CB ILE A 59 -4.943 1.644 4.896 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.092 0.524 4.266 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.348 1.113 5.253 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.471 0.144 2.842 1.00 0.00 C ATOM 0 H ILE A 59 -3.001 2.797 3.729 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.702 2.602 3.167 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.427 1.957 5.804 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.047 0.834 4.276 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.167 -0.364 4.894 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.254 0.234 5.890 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.906 1.886 5.782 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.878 0.844 4.339 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.814 -0.651 2.490 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.504 -0.203 2.821 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.367 1.014 2.193 1.00 0.00 H new ATOM 829 N VAL A 60 -6.745 4.561 4.369 1.00 0.00 N ATOM 830 CA VAL A 60 -7.477 5.587 5.057 1.00 0.00 C ATOM 831 C VAL A 60 -8.353 4.850 6.035 1.00 0.00 C ATOM 832 O VAL A 60 -8.444 5.190 7.212 1.00 0.00 O ATOM 833 CB VAL A 60 -8.280 6.389 4.045 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.192 7.425 4.710 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.292 7.061 3.063 1.00 0.00 C ATOM 0 H VAL A 60 -7.168 4.293 3.480 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.843 6.302 5.580 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.943 5.712 3.506 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.743 7.970 3.944 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -9.895 6.919 5.372 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.588 8.124 5.289 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.849 7.642 2.328 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.622 7.720 3.615 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.708 6.295 2.553 1.00 0.00 H new ATOM 845 N GLU A 61 -8.991 3.780 5.545 1.00 0.00 N ATOM 846 CA GLU A 61 -9.755 2.851 6.310 1.00 0.00 C ATOM 847 C GLU A 61 -9.755 1.777 5.276 1.00 0.00 C ATOM 848 O GLU A 61 -9.399 2.057 4.129 1.00 0.00 O ATOM 849 CB GLU A 61 -11.202 3.334 6.610 1.00 0.00 C ATOM 850 CG GLU A 61 -12.075 2.401 7.476 1.00 0.00 C ATOM 851 CD GLU A 61 -11.357 2.038 8.774 1.00 0.00 C ATOM 852 OE1 GLU A 61 -11.121 2.959 9.601 1.00 0.00 O ATOM 853 OE2 GLU A 61 -11.036 0.832 8.952 1.00 0.00 O ATOM 0 H GLU A 61 -8.973 3.548 4.552 1.00 0.00 H new ATOM 0 HA GLU A 61 -9.376 2.619 7.305 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -11.142 4.303 7.106 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -11.712 3.494 5.660 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -13.023 2.889 7.703 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.310 1.494 6.919 1.00 0.00 H new ATOM 860 N GLY A 62 -10.169 0.538 5.597 1.00 0.00 N ATOM 861 CA GLY A 62 -10.282 -0.519 4.615 1.00 0.00 C ATOM 862 C GLY A 62 -11.718 -0.569 4.206 1.00 0.00 C ATOM 863 O GLY A 62 -12.324 -1.633 4.152 1.00 0.00 O ATOM 0 H GLY A 62 -10.430 0.257 6.542 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -9.641 -0.320 3.756 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.965 -1.474 5.035 1.00 0.00 H new ATOM 867 N GLU A 63 -12.301 0.620 3.948 1.00 0.00 N ATOM 868 CA GLU A 63 -13.719 0.808 3.792 1.00 0.00 C ATOM 869 C GLU A 63 -14.120 0.511 2.384 1.00 0.00 C ATOM 870 O GLU A 63 -15.092 -0.194 2.132 1.00 0.00 O ATOM 871 CB GLU A 63 -14.135 2.267 4.121 1.00 0.00 C ATOM 872 CG GLU A 63 -15.648 2.570 4.099 1.00 0.00 C ATOM 873 CD GLU A 63 -16.360 1.873 5.258 1.00 0.00 C ATOM 874 OE1 GLU A 63 -16.590 0.638 5.167 1.00 0.00 O ATOM 875 OE2 GLU A 63 -16.685 2.574 6.255 1.00 0.00 O ATOM 0 H GLU A 63 -11.767 1.483 3.844 1.00 0.00 H new ATOM 0 HA GLU A 63 -14.218 0.129 4.484 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -13.751 2.517 5.110 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.643 2.931 3.410 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -15.809 3.646 4.163 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -16.076 2.239 3.152 1.00 0.00 H new ATOM 882 N LYS A 64 -13.392 1.080 1.411 1.00 0.00 N ATOM 883 CA LYS A 64 -13.835 1.059 0.049 1.00 0.00 C ATOM 884 C LYS A 64 -12.550 1.143 -0.701 1.00 0.00 C ATOM 885 O LYS A 64 -11.513 1.429 -0.098 1.00 0.00 O ATOM 886 CB LYS A 64 -14.763 2.269 -0.262 1.00 0.00 C ATOM 887 CG LYS A 64 -15.653 2.171 -1.517 1.00 0.00 C ATOM 888 CD LYS A 64 -16.528 0.904 -1.563 1.00 0.00 C ATOM 889 CE LYS A 64 -17.726 1.004 -2.520 1.00 0.00 C ATOM 890 NZ LYS A 64 -18.746 1.955 -2.012 1.00 0.00 N ATOM 0 H LYS A 64 -12.501 1.553 1.562 1.00 0.00 H new ATOM 0 HA LYS A 64 -14.430 0.182 -0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -15.411 2.428 0.600 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -14.139 3.157 -0.359 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -16.298 3.048 -1.563 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -15.019 2.195 -2.403 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -15.908 0.058 -1.861 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -16.895 0.692 -0.559 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -17.383 1.327 -3.503 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -18.176 0.019 -2.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -19.627 1.840 -2.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -18.929 1.763 -1.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -18.398 2.929 -2.121 1.00 0.00 H new ATOM 904 N CYS A 65 -12.589 0.883 -2.021 1.00 0.00 N ATOM 905 CA CYS A 65 -11.461 1.013 -2.888 1.00 0.00 C ATOM 906 C CYS A 65 -12.135 1.746 -3.985 1.00 0.00 C ATOM 907 O CYS A 65 -13.277 1.420 -4.306 1.00 0.00 O ATOM 908 CB CYS A 65 -10.886 -0.344 -3.379 1.00 0.00 C ATOM 909 SG CYS A 65 -9.578 -0.261 -4.655 1.00 0.00 S ATOM 0 H CYS A 65 -13.434 0.572 -2.499 1.00 0.00 H new ATOM 0 HA CYS A 65 -10.586 1.483 -2.438 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -10.488 -0.878 -2.516 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -11.709 -0.941 -3.772 1.00 0.00 H new ATOM 914 N HIS A 66 -11.481 2.782 -4.527 1.00 0.00 N ATOM 915 CA HIS A 66 -12.039 3.586 -5.565 1.00 0.00 C ATOM 916 C HIS A 66 -10.786 4.142 -6.121 1.00 0.00 C ATOM 917 O HIS A 66 -9.846 4.345 -5.352 1.00 0.00 O ATOM 918 CB HIS A 66 -12.999 4.722 -5.099 1.00 0.00 C ATOM 919 CG HIS A 66 -12.513 5.693 -4.042 1.00 0.00 C ATOM 920 ND1 HIS A 66 -11.902 5.331 -2.869 1.00 0.00 N ATOM 921 CD2 HIS A 66 -12.677 7.037 -4.001 1.00 0.00 C ATOM 922 CE1 HIS A 66 -11.689 6.425 -2.151 1.00 0.00 C ATOM 923 NE2 HIS A 66 -12.159 7.474 -2.811 1.00 0.00 N ATOM 0 H HIS A 66 -10.545 3.068 -4.239 1.00 0.00 H new ATOM 0 HA HIS A 66 -12.685 3.024 -6.240 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -13.277 5.302 -5.979 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -13.909 4.254 -4.725 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -13.132 7.650 -4.765 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -11.210 6.456 -1.184 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -12.138 8.441 -2.488 1.00 0.00 H new ATOM 932 N SER A 67 -10.726 4.344 -7.446 1.00 0.00 N ATOM 933 CA SER A 67 -9.567 4.754 -8.165 1.00 0.00 C ATOM 934 C SER A 67 -10.332 5.280 -9.386 1.00 0.00 C ATOM 935 O SER A 67 -11.536 4.981 -9.465 1.00 0.00 O ATOM 936 CB SER A 67 -8.637 3.592 -8.602 1.00 0.00 C ATOM 937 OG SER A 67 -8.239 2.796 -7.489 1.00 0.00 O ATOM 0 H SER A 67 -11.537 4.213 -8.051 1.00 0.00 H new ATOM 0 HA SER A 67 -8.890 5.413 -7.621 1.00 0.00 H new ATOM 0 HB2 SER A 67 -9.152 2.967 -9.332 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.754 3.997 -9.096 1.00 0.00 H new ATOM 0 HG SER A 67 -7.832 3.369 -6.806 1.00 0.00 H new HETATM 943 N NH2 A 68 -9.673 6.032 -10.304 1.00 0.00 N TER 946 NH2 A 68