USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 419 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 22 GLN : amide:sc= 0.0937 K(o=0.22,f=-0.36) USER MOD Set 1.2: A 26 TYR OH : rot -49:sc= 0.13 USER MOD Single : A 1 THR N :NH3+ -120:sc= 1.18 (180deg=0.0789) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.208 USER MOD Single : A 5 THR OG1 : rot 150:sc= 0 USER MOD Single : A 6 MET CE :methyl 161:sc= -0.468 (180deg=-0.973) USER MOD Single : A 9 ASN : amide:sc= 0.166 K(o=0.17,f=-11!) USER MOD Single : A 13 GLN : amide:sc= -0.0475 X(o=-0.047,f=-0.11) USER MOD Single : A 16 LYS NZ :NH3+ -164:sc= -0.417! (180deg=-1.93!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 74:sc= 1.06 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 171:sc= 1.03 USER MOD Single : A 31 THR OG1 : rot 95:sc= -1.72 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00551 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 31:sc= -0.333 USER MOD Single : A 44 THR OG1 : rot 158:sc= 1.04 USER MOD Single : A 47 TYR OH : rot 36:sc= 0.2 USER MOD Single : A 51 LYS NZ :NH3+ 152:sc= 2.07 (180deg=0.133!) USER MOD Single : A 52 LYS NZ :NH3+ 146:sc= 0.718 (180deg=-1.08!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0.78 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0.012 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 3.503 6.286 11.242 1.00 0.00 N ATOM 2 CA THR A 1 2.721 6.334 10.019 1.00 0.00 C ATOM 3 C THR A 1 3.592 7.152 9.076 1.00 0.00 C ATOM 4 O THR A 1 4.620 7.627 9.538 1.00 0.00 O ATOM 5 CB THR A 1 1.377 7.013 10.358 1.00 0.00 C ATOM 6 OG1 THR A 1 1.541 7.625 11.635 1.00 0.00 O ATOM 7 CG2 THR A 1 0.235 5.989 10.405 1.00 0.00 C ATOM 0 H1 THR A 1 3.716 5.296 11.479 1.00 0.00 H new ATOM 0 H2 THR A 1 4.392 6.808 11.106 1.00 0.00 H new ATOM 0 H3 THR A 1 2.962 6.719 12.017 1.00 0.00 H new ATOM 0 HA THR A 1 2.477 5.372 9.569 1.00 0.00 H new ATOM 0 HB THR A 1 1.116 7.746 9.594 1.00 0.00 H new ATOM 0 HG1 THR A 1 0.708 8.073 11.893 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.699 6.496 10.646 1.00 0.00 H new ATOM 0 HG22 THR A 1 0.143 5.502 9.434 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.449 5.241 11.168 1.00 0.00 H new ATOM 17 N ALA A 2 3.171 7.272 7.798 1.00 0.00 N ATOM 18 CA ALA A 2 3.940 8.031 6.814 1.00 0.00 C ATOM 19 C ALA A 2 5.364 7.463 6.649 1.00 0.00 C ATOM 20 O ALA A 2 6.361 8.095 6.972 1.00 0.00 O ATOM 21 CB ALA A 2 3.961 9.529 7.153 1.00 0.00 C ATOM 0 H ALA A 2 2.313 6.855 7.436 1.00 0.00 H new ATOM 0 HA ALA A 2 3.438 7.924 5.852 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.541 10.064 6.401 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.941 9.914 7.166 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.416 9.674 8.133 1.00 0.00 H new ATOM 27 N LEU A 3 5.386 6.238 6.095 1.00 0.00 N ATOM 28 CA LEU A 3 6.653 5.561 5.869 1.00 0.00 C ATOM 29 C LEU A 3 7.084 5.877 4.423 1.00 0.00 C ATOM 30 O LEU A 3 6.263 5.936 3.518 1.00 0.00 O ATOM 31 CB LEU A 3 6.513 4.026 5.943 1.00 0.00 C ATOM 32 CG LEU A 3 5.905 3.348 7.193 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.869 3.265 8.375 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.544 3.889 7.628 1.00 0.00 C ATOM 0 H LEU A 3 4.559 5.716 5.806 1.00 0.00 H new ATOM 0 HA LEU A 3 7.359 5.896 6.629 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.913 3.717 5.087 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.509 3.606 5.803 1.00 0.00 H new ATOM 0 HG LEU A 3 5.721 2.331 6.848 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.374 2.778 9.215 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.748 2.688 8.088 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.174 4.270 8.667 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.203 3.349 8.512 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.632 4.950 7.862 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.824 3.754 6.821 1.00 0.00 H new ATOM 46 N PHE A 4 8.404 6.072 4.265 1.00 0.00 N ATOM 47 CA PHE A 4 8.996 6.374 2.956 1.00 0.00 C ATOM 48 C PHE A 4 8.663 5.245 1.950 1.00 0.00 C ATOM 49 O PHE A 4 8.377 4.128 2.358 1.00 0.00 O ATOM 50 CB PHE A 4 10.523 6.511 3.159 1.00 0.00 C ATOM 51 CG PHE A 4 10.849 7.500 4.247 1.00 0.00 C ATOM 52 CD1 PHE A 4 10.596 8.857 4.061 1.00 0.00 C ATOM 53 CD2 PHE A 4 11.399 7.076 5.454 1.00 0.00 C ATOM 54 CE1 PHE A 4 10.882 9.773 5.065 1.00 0.00 C ATOM 55 CE2 PHE A 4 11.686 7.990 6.459 1.00 0.00 C ATOM 56 CZ PHE A 4 11.426 9.340 6.265 1.00 0.00 C ATOM 0 H PHE A 4 9.079 6.025 5.028 1.00 0.00 H new ATOM 0 HA PHE A 4 8.592 7.300 2.547 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.946 5.539 3.411 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.988 6.829 2.226 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.174 9.200 3.128 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.604 6.027 5.610 1.00 0.00 H new ATOM 0 HE1 PHE A 4 10.681 10.823 4.911 1.00 0.00 H new ATOM 0 HE2 PHE A 4 12.112 7.651 7.392 1.00 0.00 H new ATOM 0 HZ PHE A 4 11.647 10.051 7.047 1.00 0.00 H new ATOM 66 N THR A 5 8.719 5.568 0.638 1.00 0.00 N ATOM 67 CA THR A 5 8.398 4.558 -0.366 1.00 0.00 C ATOM 68 C THR A 5 9.718 3.899 -0.816 1.00 0.00 C ATOM 69 O THR A 5 10.781 4.166 -0.270 1.00 0.00 O ATOM 70 CB THR A 5 7.650 5.241 -1.536 1.00 0.00 C ATOM 71 OG1 THR A 5 8.485 6.147 -2.237 1.00 0.00 O ATOM 72 CG2 THR A 5 6.469 6.085 -1.058 1.00 0.00 C ATOM 0 H THR A 5 8.974 6.485 0.271 1.00 0.00 H new ATOM 0 HA THR A 5 7.745 3.780 0.031 1.00 0.00 H new ATOM 0 HB THR A 5 7.320 4.416 -2.168 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.206 6.190 -3.175 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.978 6.543 -1.917 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.758 5.450 -0.529 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.828 6.865 -0.387 1.00 0.00 H new ATOM 80 N MET A 6 9.579 3.009 -1.817 1.00 0.00 N ATOM 81 CA MET A 6 10.695 2.244 -2.356 1.00 0.00 C ATOM 82 C MET A 6 10.349 1.944 -3.831 1.00 0.00 C ATOM 83 O MET A 6 10.004 2.850 -4.572 1.00 0.00 O ATOM 84 CB MET A 6 10.933 0.963 -1.508 1.00 0.00 C ATOM 85 CG MET A 6 11.160 1.171 0.003 1.00 0.00 C ATOM 86 SD MET A 6 11.667 -0.373 0.784 1.00 0.00 S ATOM 87 CE MET A 6 12.392 0.299 2.292 1.00 0.00 C ATOM 0 H MET A 6 8.686 2.808 -2.267 1.00 0.00 H new ATOM 0 HA MET A 6 11.633 2.797 -2.312 1.00 0.00 H new ATOM 0 HB2 MET A 6 10.074 0.304 -1.637 1.00 0.00 H new ATOM 0 HB3 MET A 6 11.799 0.441 -1.914 1.00 0.00 H new ATOM 0 HG2 MET A 6 11.923 1.933 0.161 1.00 0.00 H new ATOM 0 HG3 MET A 6 10.244 1.537 0.467 1.00 0.00 H new ATOM 0 HE1 MET A 6 12.456 -0.486 3.046 1.00 0.00 H new ATOM 0 HE2 MET A 6 13.391 0.678 2.078 1.00 0.00 H new ATOM 0 HE3 MET A 6 11.768 1.111 2.665 1.00 0.00 H new ATOM 97 N GLY A 7 10.425 0.649 -4.210 1.00 0.00 N ATOM 98 CA GLY A 7 10.151 0.229 -5.588 1.00 0.00 C ATOM 99 C GLY A 7 8.674 0.330 -6.030 1.00 0.00 C ATOM 100 O GLY A 7 8.358 0.157 -7.200 1.00 0.00 O ATOM 0 H GLY A 7 10.673 -0.114 -3.580 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.757 0.835 -6.262 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.478 -0.804 -5.707 1.00 0.00 H new ATOM 104 N GLY A 8 7.803 0.603 -5.039 1.00 0.00 N ATOM 105 CA GLY A 8 6.374 0.760 -5.301 1.00 0.00 C ATOM 106 C GLY A 8 6.098 2.043 -6.125 1.00 0.00 C ATOM 107 O GLY A 8 7.013 2.618 -6.697 1.00 0.00 O ATOM 0 H GLY A 8 8.069 0.717 -4.061 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.002 -0.110 -5.841 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.830 0.806 -4.357 1.00 0.00 H new ATOM 111 N ASN A 9 4.811 2.463 -6.181 1.00 0.00 N ATOM 112 CA ASN A 9 4.455 3.646 -6.966 1.00 0.00 C ATOM 113 C ASN A 9 3.948 4.753 -6.019 1.00 0.00 C ATOM 114 O ASN A 9 4.654 5.135 -5.091 1.00 0.00 O ATOM 115 CB ASN A 9 3.577 3.249 -8.186 1.00 0.00 C ATOM 116 CG ASN A 9 2.187 2.627 -7.888 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.524 2.974 -6.926 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.714 1.733 -8.770 1.00 0.00 N ATOM 0 H ASN A 9 4.031 2.010 -5.704 1.00 0.00 H new ATOM 0 HA ASN A 9 5.317 4.105 -7.451 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.425 4.139 -8.796 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.141 2.540 -8.792 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.785 1.332 -8.641 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.283 1.455 -9.569 1.00 0.00 H new ATOM 125 N ALA A 10 2.742 5.279 -6.305 1.00 0.00 N ATOM 126 CA ALA A 10 2.157 6.362 -5.481 1.00 0.00 C ATOM 127 C ALA A 10 2.971 7.662 -5.583 1.00 0.00 C ATOM 128 O ALA A 10 2.804 8.586 -4.799 1.00 0.00 O ATOM 129 CB ALA A 10 1.994 5.906 -4.024 1.00 0.00 C ATOM 0 H ALA A 10 2.159 4.980 -7.087 1.00 0.00 H new ATOM 0 HA ALA A 10 1.166 6.583 -5.876 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.563 6.716 -3.435 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.335 5.039 -3.986 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.969 5.639 -3.615 1.00 0.00 H new ATOM 135 N GLU A 11 3.859 7.669 -6.592 1.00 0.00 N ATOM 136 CA GLU A 11 4.676 8.801 -6.972 1.00 0.00 C ATOM 137 C GLU A 11 5.396 9.465 -5.775 1.00 0.00 C ATOM 138 O GLU A 11 5.536 10.678 -5.696 1.00 0.00 O ATOM 139 CB GLU A 11 3.796 9.744 -7.817 1.00 0.00 C ATOM 140 CG GLU A 11 3.258 9.085 -9.115 1.00 0.00 C ATOM 141 CD GLU A 11 2.240 7.942 -8.883 1.00 0.00 C ATOM 142 OE1 GLU A 11 1.089 8.232 -8.569 1.00 0.00 O ATOM 143 OE2 GLU A 11 2.616 6.771 -8.996 1.00 0.00 O ATOM 0 H GLU A 11 4.022 6.850 -7.177 1.00 0.00 H new ATOM 0 HA GLU A 11 5.517 8.477 -7.585 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.953 10.081 -7.213 1.00 0.00 H new ATOM 0 HB3 GLU A 11 4.374 10.630 -8.080 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.788 9.853 -9.729 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.101 8.693 -9.684 1.00 0.00 H new ATOM 150 N GLY A 12 5.877 8.576 -4.874 1.00 0.00 N ATOM 151 CA GLY A 12 6.663 9.021 -3.713 1.00 0.00 C ATOM 152 C GLY A 12 5.801 9.272 -2.462 1.00 0.00 C ATOM 153 O GLY A 12 6.332 9.543 -1.392 1.00 0.00 O ATOM 0 H GLY A 12 5.735 7.568 -4.931 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.417 8.269 -3.482 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.194 9.937 -3.971 1.00 0.00 H new ATOM 157 N GLN A 13 4.465 9.170 -2.618 1.00 0.00 N ATOM 158 CA GLN A 13 3.598 9.366 -1.458 1.00 0.00 C ATOM 159 C GLN A 13 3.861 8.233 -0.434 1.00 0.00 C ATOM 160 O GLN A 13 3.778 7.061 -0.775 1.00 0.00 O ATOM 161 CB GLN A 13 2.110 9.349 -1.849 1.00 0.00 C ATOM 162 CG GLN A 13 1.656 10.582 -2.654 1.00 0.00 C ATOM 163 CD GLN A 13 1.616 11.825 -1.756 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.575 12.573 -1.642 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.455 11.992 -1.113 1.00 0.00 N ATOM 0 H GLN A 13 3.988 8.963 -3.496 1.00 0.00 H new ATOM 0 HA GLN A 13 3.825 10.341 -1.027 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.910 8.452 -2.435 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.508 9.278 -0.943 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.338 10.750 -3.488 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.669 10.402 -3.080 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.306 11.328 -1.254 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.331 12.783 -0.481 1.00 0.00 H new ATOM 174 N PRO A 14 4.187 8.615 0.830 1.00 0.00 N ATOM 175 CA PRO A 14 4.576 7.648 1.851 1.00 0.00 C ATOM 176 C PRO A 14 3.398 6.746 2.255 1.00 0.00 C ATOM 177 O PRO A 14 2.250 7.177 2.230 1.00 0.00 O ATOM 178 CB PRO A 14 5.042 8.522 3.025 1.00 0.00 C ATOM 179 CG PRO A 14 4.324 9.862 2.844 1.00 0.00 C ATOM 180 CD PRO A 14 4.165 9.991 1.328 1.00 0.00 C ATOM 0 HA PRO A 14 5.350 6.963 1.504 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.786 8.065 3.981 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.124 8.651 3.013 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.358 9.869 3.349 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.906 10.686 3.256 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.231 10.490 1.070 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.972 10.581 0.895 1.00 0.00 H new ATOM 188 N CYS A 15 3.735 5.488 2.628 1.00 0.00 N ATOM 189 CA CYS A 15 2.705 4.542 3.070 1.00 0.00 C ATOM 190 C CYS A 15 1.780 5.201 4.119 1.00 0.00 C ATOM 191 O CYS A 15 2.221 5.874 5.049 1.00 0.00 O ATOM 192 CB CYS A 15 3.299 3.334 3.794 1.00 0.00 C ATOM 193 SG CYS A 15 4.250 2.152 2.800 1.00 0.00 S ATOM 0 H CYS A 15 4.686 5.120 2.630 1.00 0.00 H new ATOM 0 HA CYS A 15 2.180 4.243 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.946 3.703 4.590 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.483 2.793 4.272 1.00 0.00 H new ATOM 198 N LYS A 16 0.487 4.957 3.871 1.00 0.00 N ATOM 199 CA LYS A 16 -0.609 5.517 4.627 1.00 0.00 C ATOM 200 C LYS A 16 -1.305 4.323 5.302 1.00 0.00 C ATOM 201 O LYS A 16 -1.786 3.405 4.651 1.00 0.00 O ATOM 202 CB LYS A 16 -1.428 6.288 3.550 1.00 0.00 C ATOM 203 CG LYS A 16 -2.867 6.794 3.797 1.00 0.00 C ATOM 204 CD LYS A 16 -3.761 5.624 4.191 1.00 0.00 C ATOM 205 CE LYS A 16 -5.245 5.936 4.049 1.00 0.00 C ATOM 206 NZ LYS A 16 -5.882 6.331 5.297 1.00 0.00 N ATOM 0 H LYS A 16 0.180 4.346 3.115 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.381 6.213 5.434 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.835 7.160 3.275 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.472 5.643 2.673 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.868 7.547 4.585 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.254 7.273 2.898 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.516 4.761 3.571 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.551 5.345 5.224 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.371 6.735 3.318 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.755 5.058 3.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.915 6.265 5.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.568 5.700 6.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.618 7.311 5.526 1.00 0.00 H new ATOM 220 N PHE A 17 -1.335 4.399 6.647 1.00 0.00 N ATOM 221 CA PHE A 17 -2.031 3.417 7.472 1.00 0.00 C ATOM 222 C PHE A 17 -3.034 4.254 8.283 1.00 0.00 C ATOM 223 O PHE A 17 -2.663 5.325 8.751 1.00 0.00 O ATOM 224 CB PHE A 17 -1.079 2.716 8.477 1.00 0.00 C ATOM 225 CG PHE A 17 0.091 1.970 7.880 1.00 0.00 C ATOM 226 CD1 PHE A 17 0.039 1.385 6.621 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.265 1.839 8.613 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.125 0.690 6.114 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.357 1.151 8.105 1.00 0.00 C ATOM 230 CZ PHE A 17 2.292 0.572 6.850 1.00 0.00 C ATOM 0 H PHE A 17 -0.879 5.140 7.180 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.476 2.639 6.852 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.691 3.469 9.163 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.665 2.015 9.071 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.860 1.473 6.029 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.328 2.281 9.596 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.061 0.236 5.136 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.261 1.067 8.691 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.140 0.035 6.450 1.00 0.00 H new ATOM 240 N PRO A 18 -4.296 3.774 8.446 1.00 0.00 N ATOM 241 CA PRO A 18 -4.866 2.589 7.805 1.00 0.00 C ATOM 242 C PRO A 18 -5.263 2.887 6.350 1.00 0.00 C ATOM 243 O PRO A 18 -5.749 3.973 6.058 1.00 0.00 O ATOM 244 CB PRO A 18 -6.146 2.318 8.606 1.00 0.00 C ATOM 245 CG PRO A 18 -6.558 3.686 9.157 1.00 0.00 C ATOM 246 CD PRO A 18 -5.238 4.442 9.343 1.00 0.00 C ATOM 0 HA PRO A 18 -4.160 1.758 7.791 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.926 1.895 7.974 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.966 1.605 9.411 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.220 4.208 8.466 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.095 3.588 10.101 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.347 5.496 9.089 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.899 4.397 10.378 1.00 0.00 H new ATOM 254 N PHE A 19 -5.033 1.893 5.476 1.00 0.00 N ATOM 255 CA PHE A 19 -5.417 1.968 4.066 1.00 0.00 C ATOM 256 C PHE A 19 -6.528 0.937 3.876 1.00 0.00 C ATOM 257 O PHE A 19 -6.616 -0.024 4.622 1.00 0.00 O ATOM 258 CB PHE A 19 -4.265 1.709 3.076 1.00 0.00 C ATOM 259 CG PHE A 19 -3.522 0.386 3.279 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.780 0.074 4.431 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.547 -0.553 2.241 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.032 -1.089 4.504 1.00 0.00 C ATOM 263 CE2 PHE A 19 -2.778 -1.735 2.317 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.020 -1.984 3.449 1.00 0.00 C ATOM 0 H PHE A 19 -4.576 1.018 5.732 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.739 2.985 3.842 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.665 1.732 2.062 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.548 2.526 3.154 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.793 0.751 5.272 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.162 -0.371 1.372 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.453 -1.299 5.391 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.781 -2.440 1.498 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.418 -2.879 3.508 1.00 0.00 H new ATOM 274 N ARG A 20 -7.398 1.206 2.888 1.00 0.00 N ATOM 275 CA ARG A 20 -8.566 0.361 2.676 1.00 0.00 C ATOM 276 C ARG A 20 -8.436 -0.389 1.342 1.00 0.00 C ATOM 277 O ARG A 20 -8.242 0.234 0.305 1.00 0.00 O ATOM 278 CB ARG A 20 -9.760 1.342 2.672 1.00 0.00 C ATOM 279 CG ARG A 20 -11.083 0.851 2.067 1.00 0.00 C ATOM 280 CD ARG A 20 -11.697 -0.364 2.824 1.00 0.00 C ATOM 281 NE ARG A 20 -11.680 -0.192 4.304 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.713 0.380 4.967 1.00 0.00 C ATOM 283 NH1 ARG A 20 -13.722 0.924 4.293 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.720 0.396 6.298 1.00 0.00 N ATOM 0 H ARG A 20 -7.311 1.988 2.239 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.686 -0.405 3.442 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.952 1.641 3.702 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.456 2.239 2.132 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.801 1.671 2.069 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.917 0.575 1.026 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.725 -0.511 2.492 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.145 -1.266 2.561 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.869 -0.514 4.832 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.720 0.911 3.273 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.498 1.354 4.796 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.948 -0.022 6.817 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.497 0.826 6.799 1.00 0.00 H new ATOM 298 N PHE A 21 -8.574 -1.733 1.429 1.00 0.00 N ATOM 299 CA PHE A 21 -8.542 -2.588 0.239 1.00 0.00 C ATOM 300 C PHE A 21 -9.570 -3.713 0.447 1.00 0.00 C ATOM 301 O PHE A 21 -9.754 -4.210 1.550 1.00 0.00 O ATOM 302 CB PHE A 21 -7.148 -3.203 0.088 1.00 0.00 C ATOM 303 CG PHE A 21 -7.035 -4.158 -1.077 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.401 -3.749 -2.345 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.555 -5.449 -0.919 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.237 -4.573 -3.450 1.00 0.00 C ATOM 307 CE2 PHE A 21 -6.372 -6.285 -2.015 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.705 -5.843 -3.287 1.00 0.00 C ATOM 0 H PHE A 21 -8.707 -2.236 2.306 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.774 -2.009 -0.655 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.418 -2.403 -0.036 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.891 -3.730 1.007 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.825 -2.765 -2.480 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.320 -5.811 0.071 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.522 -4.226 -4.432 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.971 -7.278 -1.876 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.551 -6.483 -4.143 1.00 0.00 H new ATOM 318 N GLN A 22 -10.236 -4.069 -0.665 1.00 0.00 N ATOM 319 CA GLN A 22 -11.289 -5.075 -0.716 1.00 0.00 C ATOM 320 C GLN A 22 -12.419 -4.752 0.294 1.00 0.00 C ATOM 321 O GLN A 22 -13.126 -5.641 0.751 1.00 0.00 O ATOM 322 CB GLN A 22 -10.764 -6.523 -0.490 1.00 0.00 C ATOM 323 CG GLN A 22 -9.778 -7.066 -1.560 1.00 0.00 C ATOM 324 CD GLN A 22 -8.950 -8.272 -1.074 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.805 -9.252 -1.791 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.421 -8.184 0.150 1.00 0.00 N ATOM 0 H GLN A 22 -10.045 -3.648 -1.574 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.691 -5.037 -1.728 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.272 -6.562 0.482 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.621 -7.195 -0.440 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.340 -7.355 -2.448 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.100 -6.266 -1.858 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.570 -7.345 0.711 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.868 -8.956 0.523 1.00 0.00 H new ATOM 335 N GLY A 23 -12.556 -3.448 0.629 1.00 0.00 N ATOM 336 CA GLY A 23 -13.602 -3.064 1.577 1.00 0.00 C ATOM 337 C GLY A 23 -13.171 -3.170 3.056 1.00 0.00 C ATOM 338 O GLY A 23 -13.917 -2.786 3.948 1.00 0.00 O ATOM 0 H GLY A 23 -11.982 -2.684 0.272 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.909 -2.039 1.370 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.475 -3.696 1.416 1.00 0.00 H new ATOM 342 N THR A 24 -11.943 -3.674 3.283 1.00 0.00 N ATOM 343 CA THR A 24 -11.411 -3.855 4.630 1.00 0.00 C ATOM 344 C THR A 24 -10.212 -2.912 4.860 1.00 0.00 C ATOM 345 O THR A 24 -9.402 -2.669 3.977 1.00 0.00 O ATOM 346 CB THR A 24 -10.988 -5.330 4.731 1.00 0.00 C ATOM 347 OG1 THR A 24 -12.017 -6.188 4.280 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.538 -5.749 6.139 1.00 0.00 C ATOM 0 H THR A 24 -11.305 -3.962 2.541 1.00 0.00 H new ATOM 0 HA THR A 24 -12.152 -3.614 5.393 1.00 0.00 H new ATOM 0 HB THR A 24 -10.119 -5.427 4.080 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.722 -7.120 4.353 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.255 -6.802 6.132 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.683 -5.145 6.442 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.357 -5.598 6.843 1.00 0.00 H new ATOM 356 N SER A 25 -10.160 -2.364 6.091 1.00 0.00 N ATOM 357 CA SER A 25 -9.082 -1.457 6.487 1.00 0.00 C ATOM 358 C SER A 25 -7.930 -2.287 7.079 1.00 0.00 C ATOM 359 O SER A 25 -8.145 -3.203 7.862 1.00 0.00 O ATOM 360 CB SER A 25 -9.632 -0.415 7.473 1.00 0.00 C ATOM 361 OG SER A 25 -10.955 -0.757 7.878 1.00 0.00 O ATOM 0 H SER A 25 -10.852 -2.537 6.820 1.00 0.00 H new ATOM 0 HA SER A 25 -8.690 -0.911 5.629 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.983 -0.355 8.346 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.632 0.570 7.007 1.00 0.00 H new ATOM 0 HG SER A 25 -10.921 -1.513 8.501 1.00 0.00 H new ATOM 367 N TYR A 26 -6.725 -1.937 6.600 1.00 0.00 N ATOM 368 CA TYR A 26 -5.461 -2.589 6.901 1.00 0.00 C ATOM 369 C TYR A 26 -4.520 -1.541 7.525 1.00 0.00 C ATOM 370 O TYR A 26 -4.471 -0.405 7.066 1.00 0.00 O ATOM 371 CB TYR A 26 -4.813 -3.027 5.573 1.00 0.00 C ATOM 372 CG TYR A 26 -5.569 -4.008 4.707 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.716 -4.693 5.099 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.073 -4.260 3.437 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.315 -5.618 4.257 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.650 -5.197 2.608 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.780 -5.876 3.015 1.00 0.00 C ATOM 378 OH TYR A 26 -7.372 -6.804 2.195 1.00 0.00 O ATOM 0 H TYR A 26 -6.611 -1.150 5.961 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.623 -3.437 7.567 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.627 -2.131 4.980 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.841 -3.464 5.803 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.145 -4.502 6.072 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.213 -3.708 3.089 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.205 -6.138 4.577 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.218 -5.400 1.639 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.534 -7.629 2.698 1.00 0.00 H new ATOM 388 N ASP A 27 -3.768 -1.988 8.553 1.00 0.00 N ATOM 389 CA ASP A 27 -2.849 -1.103 9.279 1.00 0.00 C ATOM 390 C ASP A 27 -1.389 -1.586 9.200 1.00 0.00 C ATOM 391 O ASP A 27 -0.577 -1.292 10.067 1.00 0.00 O ATOM 392 CB ASP A 27 -3.295 -1.018 10.751 1.00 0.00 C ATOM 393 CG ASP A 27 -4.611 -0.243 10.894 1.00 0.00 C ATOM 394 OD1 ASP A 27 -5.658 -0.780 10.532 1.00 0.00 O ATOM 395 OD2 ASP A 27 -4.573 0.894 11.363 1.00 0.00 O ATOM 0 H ASP A 27 -3.783 -2.950 8.893 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.886 -0.119 8.811 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.418 -2.023 11.154 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.518 -0.531 11.340 1.00 0.00 H new ATOM 400 N SER A 28 -1.080 -2.347 8.134 1.00 0.00 N ATOM 401 CA SER A 28 0.287 -2.838 7.995 1.00 0.00 C ATOM 402 C SER A 28 0.446 -3.368 6.565 1.00 0.00 C ATOM 403 O SER A 28 -0.537 -3.542 5.854 1.00 0.00 O ATOM 404 CB SER A 28 0.547 -3.939 9.055 1.00 0.00 C ATOM 405 OG SER A 28 -0.397 -4.988 8.936 1.00 0.00 O ATOM 0 H SER A 28 -1.727 -2.620 7.395 1.00 0.00 H new ATOM 0 HA SER A 28 1.018 -2.048 8.164 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.555 -4.336 8.933 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.493 -3.507 10.054 1.00 0.00 H new ATOM 0 HG SER A 28 -0.213 -5.672 9.613 1.00 0.00 H new ATOM 411 N CYS A 29 1.720 -3.610 6.187 1.00 0.00 N ATOM 412 CA CYS A 29 2.009 -4.134 4.853 1.00 0.00 C ATOM 413 C CYS A 29 1.231 -5.456 4.576 1.00 0.00 C ATOM 414 O CYS A 29 1.303 -6.387 5.376 1.00 0.00 O ATOM 415 CB CYS A 29 3.481 -4.523 4.784 1.00 0.00 C ATOM 416 SG CYS A 29 4.654 -3.179 5.050 1.00 0.00 S ATOM 0 H CYS A 29 2.538 -3.453 6.775 1.00 0.00 H new ATOM 0 HA CYS A 29 1.730 -3.361 4.137 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.669 -5.298 5.527 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.677 -4.964 3.807 1.00 0.00 H new ATOM 421 N THR A 30 0.537 -5.520 3.420 1.00 0.00 N ATOM 422 CA THR A 30 -0.186 -6.735 3.040 1.00 0.00 C ATOM 423 C THR A 30 0.489 -7.312 1.787 1.00 0.00 C ATOM 424 O THR A 30 1.524 -6.843 1.328 1.00 0.00 O ATOM 425 CB THR A 30 -1.686 -6.436 2.813 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.334 -7.680 2.574 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.928 -5.479 1.623 1.00 0.00 C ATOM 0 H THR A 30 0.467 -4.755 2.749 1.00 0.00 H new ATOM 0 HA THR A 30 -0.144 -7.473 3.841 1.00 0.00 H new ATOM 0 HB THR A 30 -2.085 -5.936 3.695 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.305 -7.549 2.577 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.998 -5.303 1.509 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.423 -4.531 1.810 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.534 -5.927 0.710 1.00 0.00 H new ATOM 435 N THR A 31 -0.143 -8.367 1.255 1.00 0.00 N ATOM 436 CA THR A 31 0.327 -9.010 0.033 1.00 0.00 C ATOM 437 C THR A 31 -0.829 -9.539 -0.840 1.00 0.00 C ATOM 438 O THR A 31 -0.614 -10.195 -1.851 1.00 0.00 O ATOM 439 CB THR A 31 1.379 -10.068 0.431 1.00 0.00 C ATOM 440 OG1 THR A 31 2.085 -9.636 1.583 1.00 0.00 O ATOM 441 CG2 THR A 31 2.381 -10.324 -0.689 1.00 0.00 C ATOM 0 H THR A 31 -0.981 -8.789 1.656 1.00 0.00 H new ATOM 0 HA THR A 31 0.810 -8.284 -0.621 1.00 0.00 H new ATOM 0 HB THR A 31 0.844 -10.996 0.635 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.669 -10.019 2.384 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.103 -11.075 -0.367 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.854 -10.683 -1.573 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.903 -9.398 -0.929 1.00 0.00 H new ATOM 449 N GLU A 32 -2.073 -9.210 -0.436 1.00 0.00 N ATOM 450 CA GLU A 32 -3.215 -9.632 -1.228 1.00 0.00 C ATOM 451 C GLU A 32 -3.139 -8.937 -2.596 1.00 0.00 C ATOM 452 O GLU A 32 -2.985 -7.725 -2.681 1.00 0.00 O ATOM 453 CB GLU A 32 -4.478 -9.230 -0.463 1.00 0.00 C ATOM 454 CG GLU A 32 -4.637 -10.022 0.848 1.00 0.00 C ATOM 455 CD GLU A 32 -5.504 -9.228 1.821 1.00 0.00 C ATOM 456 OE1 GLU A 32 -5.005 -8.271 2.405 1.00 0.00 O ATOM 457 OE2 GLU A 32 -6.681 -9.535 1.972 1.00 0.00 O ATOM 0 H GLU A 32 -2.295 -8.674 0.403 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.226 -10.709 -1.394 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.442 -8.164 -0.240 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.351 -9.395 -1.094 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.092 -10.992 0.647 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.659 -10.215 1.290 1.00 0.00 H new ATOM 464 N GLY A 33 -3.221 -9.776 -3.643 1.00 0.00 N ATOM 465 CA GLY A 33 -3.152 -9.264 -5.006 1.00 0.00 C ATOM 466 C GLY A 33 -1.758 -9.414 -5.631 1.00 0.00 C ATOM 467 O GLY A 33 -1.625 -9.340 -6.845 1.00 0.00 O ATOM 0 H GLY A 33 -3.332 -10.787 -3.567 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.880 -9.790 -5.624 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.434 -8.211 -5.008 1.00 0.00 H new ATOM 471 N ARG A 34 -0.732 -9.633 -4.777 1.00 0.00 N ATOM 472 CA ARG A 34 0.620 -9.795 -5.353 1.00 0.00 C ATOM 473 C ARG A 34 1.152 -11.197 -5.039 1.00 0.00 C ATOM 474 O ARG A 34 1.369 -11.571 -3.896 1.00 0.00 O ATOM 475 CB ARG A 34 1.582 -8.762 -4.756 1.00 0.00 C ATOM 476 CG ARG A 34 1.195 -7.327 -5.158 1.00 0.00 C ATOM 477 CD ARG A 34 2.398 -6.351 -5.145 1.00 0.00 C ATOM 478 NE ARG A 34 3.202 -6.517 -6.371 1.00 0.00 N ATOM 479 CZ ARG A 34 3.330 -5.566 -7.328 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.718 -4.394 -7.208 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.077 -5.813 -8.395 1.00 0.00 N ATOM 0 H ARG A 34 -0.801 -9.698 -3.761 1.00 0.00 H new ATOM 0 HA ARG A 34 0.554 -9.651 -6.431 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.581 -8.849 -3.669 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.597 -8.973 -5.092 1.00 0.00 H new ATOM 0 HG2 ARG A 34 0.756 -7.341 -6.155 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.428 -6.959 -4.477 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.041 -5.324 -5.072 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.017 -6.537 -4.267 1.00 0.00 H new ATOM 0 HE ARG A 34 3.691 -7.402 -6.507 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.143 -4.201 -6.388 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.823 -3.687 -7.936 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.549 -6.712 -8.490 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.180 -5.104 -9.121 1.00 0.00 H new ATOM 495 N THR A 35 1.391 -11.927 -6.139 1.00 0.00 N ATOM 496 CA THR A 35 1.934 -13.274 -6.056 1.00 0.00 C ATOM 497 C THR A 35 3.363 -13.283 -6.623 1.00 0.00 C ATOM 498 O THR A 35 3.845 -14.296 -7.110 1.00 0.00 O ATOM 499 CB THR A 35 1.010 -14.181 -6.884 1.00 0.00 C ATOM 500 OG1 THR A 35 0.805 -13.608 -8.166 1.00 0.00 O ATOM 501 CG2 THR A 35 -0.372 -14.317 -6.233 1.00 0.00 C ATOM 0 H THR A 35 1.215 -11.601 -7.089 1.00 0.00 H new ATOM 0 HA THR A 35 1.982 -13.626 -5.026 1.00 0.00 H new ATOM 0 HB THR A 35 1.489 -15.158 -6.949 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.217 -14.188 -8.693 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.000 -14.965 -6.844 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.265 -14.749 -5.238 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.835 -13.333 -6.153 1.00 0.00 H new ATOM 509 N ASP A 36 3.998 -12.094 -6.536 1.00 0.00 N ATOM 510 CA ASP A 36 5.346 -11.888 -7.060 1.00 0.00 C ATOM 511 C ASP A 36 6.390 -11.696 -5.937 1.00 0.00 C ATOM 512 O ASP A 36 7.566 -11.481 -6.205 1.00 0.00 O ATOM 513 CB ASP A 36 5.327 -10.683 -8.020 1.00 0.00 C ATOM 514 CG ASP A 36 4.861 -9.362 -7.381 1.00 0.00 C ATOM 515 OD1 ASP A 36 4.719 -9.278 -6.163 1.00 0.00 O ATOM 516 OD2 ASP A 36 4.639 -8.405 -8.115 1.00 0.00 O ATOM 0 H ASP A 36 3.588 -11.266 -6.104 1.00 0.00 H new ATOM 0 HA ASP A 36 5.650 -12.784 -7.601 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.329 -10.542 -8.425 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.673 -10.915 -8.861 1.00 0.00 H new ATOM 521 N GLY A 37 5.914 -11.817 -4.677 1.00 0.00 N ATOM 522 CA GLY A 37 6.816 -11.732 -3.532 1.00 0.00 C ATOM 523 C GLY A 37 6.817 -10.370 -2.833 1.00 0.00 C ATOM 524 O GLY A 37 7.287 -10.251 -1.709 1.00 0.00 O ATOM 0 H GLY A 37 4.933 -11.970 -4.442 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.540 -12.499 -2.808 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.829 -11.958 -3.864 1.00 0.00 H new ATOM 528 N TYR A 38 6.316 -9.342 -3.541 1.00 0.00 N ATOM 529 CA TYR A 38 6.414 -7.996 -2.976 1.00 0.00 C ATOM 530 C TYR A 38 5.194 -7.672 -2.101 1.00 0.00 C ATOM 531 O TYR A 38 4.046 -7.725 -2.522 1.00 0.00 O ATOM 532 CB TYR A 38 6.672 -6.992 -4.112 1.00 0.00 C ATOM 533 CG TYR A 38 7.747 -7.539 -5.020 1.00 0.00 C ATOM 534 CD1 TYR A 38 8.971 -7.966 -4.522 1.00 0.00 C ATOM 535 CD2 TYR A 38 7.518 -7.712 -6.372 1.00 0.00 C ATOM 536 CE1 TYR A 38 9.890 -8.599 -5.328 1.00 0.00 C ATOM 537 CE2 TYR A 38 8.433 -8.346 -7.181 1.00 0.00 C ATOM 538 CZ TYR A 38 9.626 -8.811 -6.665 1.00 0.00 C ATOM 539 OH TYR A 38 10.527 -9.486 -7.458 1.00 0.00 O ATOM 0 H TYR A 38 5.865 -9.412 -4.453 1.00 0.00 H new ATOM 0 HA TYR A 38 7.263 -7.927 -2.296 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.756 -6.819 -4.676 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.980 -6.030 -3.701 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.207 -7.798 -3.481 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.600 -7.341 -6.803 1.00 0.00 H new ATOM 0 HE1 TYR A 38 10.828 -8.933 -4.909 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.216 -8.481 -8.230 1.00 0.00 H new ATOM 0 HH TYR A 38 10.178 -9.545 -8.372 1.00 0.00 H new ATOM 549 N ARG A 39 5.537 -7.339 -0.844 1.00 0.00 N ATOM 550 CA ARG A 39 4.484 -6.960 0.124 1.00 0.00 C ATOM 551 C ARG A 39 4.275 -5.449 -0.079 1.00 0.00 C ATOM 552 O ARG A 39 5.249 -4.711 -0.194 1.00 0.00 O ATOM 553 CB ARG A 39 4.998 -7.303 1.540 1.00 0.00 C ATOM 554 CG ARG A 39 5.305 -8.804 1.738 1.00 0.00 C ATOM 555 CD ARG A 39 5.796 -9.176 3.163 1.00 0.00 C ATOM 556 NE ARG A 39 5.181 -8.424 4.263 1.00 0.00 N ATOM 557 CZ ARG A 39 3.876 -8.453 4.622 1.00 0.00 C ATOM 558 NH1 ARG A 39 2.964 -9.127 3.933 1.00 0.00 N ATOM 559 NH2 ARG A 39 3.493 -7.770 5.695 1.00 0.00 N ATOM 0 H ARG A 39 6.491 -7.323 -0.482 1.00 0.00 H new ATOM 0 HA ARG A 39 3.538 -7.484 -0.012 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.901 -6.726 1.740 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.253 -6.993 2.273 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.406 -9.379 1.515 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.063 -9.106 1.015 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.612 -10.238 3.325 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.875 -9.029 3.206 1.00 0.00 H new ATOM 0 HE ARG A 39 5.796 -7.821 4.810 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.237 -9.648 3.100 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.990 -9.124 4.237 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.177 -7.237 6.231 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.514 -7.779 5.983 1.00 0.00 H new ATOM 573 N TRP A 40 2.986 -5.041 -0.186 1.00 0.00 N ATOM 574 CA TRP A 40 2.649 -3.657 -0.507 1.00 0.00 C ATOM 575 C TRP A 40 1.815 -2.981 0.605 1.00 0.00 C ATOM 576 O TRP A 40 1.188 -3.637 1.430 1.00 0.00 O ATOM 577 CB TRP A 40 1.942 -3.595 -1.877 1.00 0.00 C ATOM 578 CG TRP A 40 0.561 -4.235 -1.861 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.281 -5.590 -2.075 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.719 -3.586 -1.675 1.00 0.00 C ATOM 581 NE1 TRP A 40 -1.059 -5.785 -2.044 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.708 -4.589 -1.796 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.094 -2.294 -1.420 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -3.031 -4.274 -1.668 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.449 -1.963 -1.284 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.417 -2.961 -1.409 1.00 0.00 C ATOM 0 H TRP A 40 2.181 -5.653 -0.054 1.00 0.00 H new ATOM 0 HA TRP A 40 3.577 -3.088 -0.569 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.851 -2.554 -2.186 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.560 -4.096 -2.622 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.019 -6.361 -2.239 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.522 -6.683 -2.183 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.341 -1.526 -1.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.780 -5.046 -1.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.742 -0.943 -1.084 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.464 -2.715 -1.305 1.00 0.00 H new ATOM 597 N CYS A 41 1.839 -1.631 0.562 1.00 0.00 N ATOM 598 CA CYS A 41 1.084 -0.773 1.463 1.00 0.00 C ATOM 599 C CYS A 41 0.261 0.204 0.604 1.00 0.00 C ATOM 600 O CYS A 41 0.689 0.587 -0.479 1.00 0.00 O ATOM 601 CB CYS A 41 2.054 0.017 2.352 1.00 0.00 C ATOM 602 SG CYS A 41 2.947 1.329 1.458 1.00 0.00 S ATOM 0 H CYS A 41 2.397 -1.111 -0.116 1.00 0.00 H new ATOM 0 HA CYS A 41 0.429 -1.368 2.099 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.498 0.463 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.777 -0.671 2.790 1.00 0.00 H new ATOM 607 N GLY A 42 -0.923 0.591 1.113 1.00 0.00 N ATOM 608 CA GLY A 42 -1.746 1.546 0.377 1.00 0.00 C ATOM 609 C GLY A 42 -1.279 2.971 0.673 1.00 0.00 C ATOM 610 O GLY A 42 -0.637 3.246 1.683 1.00 0.00 O ATOM 0 H GLY A 42 -1.314 0.267 1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.681 1.347 -0.693 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.793 1.431 0.659 1.00 0.00 H new ATOM 614 N THR A 43 -1.647 3.853 -0.274 1.00 0.00 N ATOM 615 CA THR A 43 -1.251 5.252 -0.154 1.00 0.00 C ATOM 616 C THR A 43 -2.424 6.232 -0.257 1.00 0.00 C ATOM 617 O THR A 43 -2.225 7.418 -0.484 1.00 0.00 O ATOM 618 CB THR A 43 -0.125 5.523 -1.161 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.199 4.699 -2.306 1.00 0.00 O ATOM 620 CG2 THR A 43 1.214 5.180 -0.515 1.00 0.00 C ATOM 0 H THR A 43 -2.199 3.625 -1.101 1.00 0.00 H new ATOM 0 HA THR A 43 -0.872 5.430 0.852 1.00 0.00 H new ATOM 0 HB THR A 43 -0.222 6.570 -1.447 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.137 4.486 -2.495 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.019 5.370 -1.224 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.359 5.797 0.372 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.222 4.128 -0.230 1.00 0.00 H new ATOM 628 N THR A 44 -3.645 5.700 -0.058 1.00 0.00 N ATOM 629 CA THR A 44 -4.815 6.565 -0.077 1.00 0.00 C ATOM 630 C THR A 44 -5.842 5.963 0.882 1.00 0.00 C ATOM 631 O THR A 44 -5.785 4.790 1.239 1.00 0.00 O ATOM 632 CB THR A 44 -5.441 6.690 -1.490 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.186 5.514 -1.770 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.406 6.934 -2.600 1.00 0.00 C ATOM 0 H THR A 44 -3.833 4.712 0.111 1.00 0.00 H new ATOM 0 HA THR A 44 -4.515 7.569 0.223 1.00 0.00 H new ATOM 0 HB THR A 44 -6.087 7.568 -1.481 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.851 5.706 -2.464 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.914 7.011 -3.561 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.868 7.860 -2.399 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.700 6.104 -2.628 1.00 0.00 H new ATOM 642 N GLU A 45 -6.811 6.831 1.227 1.00 0.00 N ATOM 643 CA GLU A 45 -7.956 6.432 2.038 1.00 0.00 C ATOM 644 C GLU A 45 -8.779 5.296 1.378 1.00 0.00 C ATOM 645 O GLU A 45 -9.538 4.617 2.057 1.00 0.00 O ATOM 646 CB GLU A 45 -8.854 7.658 2.337 1.00 0.00 C ATOM 647 CG GLU A 45 -8.119 8.824 3.035 1.00 0.00 C ATOM 648 CD GLU A 45 -7.489 8.401 4.367 1.00 0.00 C ATOM 649 OE1 GLU A 45 -8.105 7.637 5.108 1.00 0.00 O ATOM 650 OE2 GLU A 45 -6.348 8.765 4.649 1.00 0.00 O ATOM 0 H GLU A 45 -6.816 7.813 0.952 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.568 6.036 2.977 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.280 8.020 1.401 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.687 7.340 2.964 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.342 9.208 2.374 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.820 9.640 3.210 1.00 0.00 H new ATOM 657 N ASP A 46 -8.616 5.141 0.042 1.00 0.00 N ATOM 658 CA ASP A 46 -9.336 4.101 -0.687 1.00 0.00 C ATOM 659 C ASP A 46 -8.422 3.555 -1.800 1.00 0.00 C ATOM 660 O ASP A 46 -8.244 4.168 -2.851 1.00 0.00 O ATOM 661 CB ASP A 46 -10.674 4.657 -1.218 1.00 0.00 C ATOM 662 CG ASP A 46 -11.522 3.602 -1.950 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.029 2.505 -2.209 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.670 3.899 -2.270 1.00 0.00 O ATOM 0 H ASP A 46 -8.001 5.717 -0.533 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.590 3.269 -0.030 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.249 5.061 -0.384 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.472 5.486 -1.897 1.00 0.00 H new ATOM 669 N TYR A 47 -7.843 2.374 -1.513 1.00 0.00 N ATOM 670 CA TYR A 47 -6.950 1.792 -2.517 1.00 0.00 C ATOM 671 C TYR A 47 -7.756 1.230 -3.689 1.00 0.00 C ATOM 672 O TYR A 47 -7.326 1.277 -4.836 1.00 0.00 O ATOM 673 CB TYR A 47 -6.120 0.657 -1.902 1.00 0.00 C ATOM 674 CG TYR A 47 -5.203 0.048 -2.924 1.00 0.00 C ATOM 675 CD1 TYR A 47 -3.980 0.630 -3.199 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.564 -1.099 -3.617 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.124 0.054 -4.117 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.693 -1.697 -4.512 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.462 -1.117 -4.768 1.00 0.00 C ATOM 680 OH TYR A 47 -2.569 -1.675 -5.658 1.00 0.00 O ATOM 0 H TYR A 47 -7.967 1.838 -0.654 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.287 2.581 -2.873 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.535 1.041 -1.066 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.784 -0.109 -1.502 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.692 1.540 -2.693 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.540 -1.532 -3.456 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.176 0.526 -4.329 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.973 -2.614 -5.009 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.655 -1.538 -5.333 1.00 0.00 H new ATOM 690 N ASP A 48 -8.929 0.672 -3.337 1.00 0.00 N ATOM 691 CA ASP A 48 -9.750 0.039 -4.361 1.00 0.00 C ATOM 692 C ASP A 48 -10.074 1.030 -5.495 1.00 0.00 C ATOM 693 O ASP A 48 -10.096 0.694 -6.675 1.00 0.00 O ATOM 694 CB ASP A 48 -11.063 -0.514 -3.762 1.00 0.00 C ATOM 695 CG ASP A 48 -10.795 -1.658 -2.774 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.230 -2.664 -3.197 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.147 -1.553 -1.597 1.00 0.00 O ATOM 0 H ASP A 48 -9.310 0.650 -2.391 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.176 -0.793 -4.770 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.598 0.288 -3.254 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.709 -0.870 -4.565 1.00 0.00 H new ATOM 702 N ARG A 49 -10.316 2.279 -5.071 1.00 0.00 N ATOM 703 CA ARG A 49 -10.594 3.353 -6.010 1.00 0.00 C ATOM 704 C ARG A 49 -9.322 3.804 -6.782 1.00 0.00 C ATOM 705 O ARG A 49 -9.295 3.726 -8.008 1.00 0.00 O ATOM 706 CB ARG A 49 -11.273 4.484 -5.225 1.00 0.00 C ATOM 707 CG ARG A 49 -11.537 5.784 -6.006 1.00 0.00 C ATOM 708 CD ARG A 49 -10.538 6.905 -5.645 1.00 0.00 C ATOM 709 NE ARG A 49 -11.247 8.044 -5.068 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.627 9.024 -4.368 1.00 0.00 C ATOM 711 NH1 ARG A 49 -9.314 9.002 -4.161 1.00 0.00 N ATOM 712 NH2 ARG A 49 -11.353 10.026 -3.880 1.00 0.00 N ATOM 0 H ARG A 49 -10.323 2.560 -4.090 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.268 3.011 -6.795 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.224 4.114 -4.843 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.653 4.722 -4.361 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.478 5.580 -7.075 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.552 6.127 -5.802 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.799 6.530 -4.937 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -9.994 7.219 -6.536 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.257 8.104 -5.198 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.752 8.236 -4.532 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.869 9.751 -3.631 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -12.361 10.048 -4.035 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -10.902 10.772 -3.351 1.00 0.00 H new ATOM 726 N ASP A 50 -8.314 4.290 -6.024 1.00 0.00 N ATOM 727 CA ASP A 50 -7.108 4.905 -6.610 1.00 0.00 C ATOM 728 C ASP A 50 -6.073 3.962 -7.273 1.00 0.00 C ATOM 729 O ASP A 50 -5.459 4.297 -8.282 1.00 0.00 O ATOM 730 CB ASP A 50 -6.356 5.669 -5.505 1.00 0.00 C ATOM 731 CG ASP A 50 -7.189 6.838 -4.966 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.531 7.727 -5.739 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.510 6.876 -3.782 1.00 0.00 O ATOM 0 H ASP A 50 -8.314 4.267 -5.004 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.505 5.525 -7.414 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.113 4.987 -4.690 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.411 6.044 -5.899 1.00 0.00 H new ATOM 738 N LYS A 51 -5.832 2.820 -6.609 1.00 0.00 N ATOM 739 CA LYS A 51 -4.801 1.867 -7.018 1.00 0.00 C ATOM 740 C LYS A 51 -3.411 2.505 -7.064 1.00 0.00 C ATOM 741 O LYS A 51 -2.744 2.498 -8.094 1.00 0.00 O ATOM 742 CB LYS A 51 -5.042 1.184 -8.381 1.00 0.00 C ATOM 743 CG LYS A 51 -6.358 0.388 -8.449 1.00 0.00 C ATOM 744 CD LYS A 51 -7.598 1.284 -8.480 1.00 0.00 C ATOM 745 CE LYS A 51 -8.769 0.688 -9.262 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.957 1.514 -9.086 1.00 0.00 N ATOM 0 H LYS A 51 -6.348 2.537 -5.776 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.859 1.102 -6.244 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.046 1.944 -9.163 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.210 0.513 -8.593 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.350 -0.242 -9.338 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.419 -0.277 -7.588 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.919 1.481 -7.457 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.330 2.244 -8.920 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.515 0.622 -10.320 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.968 -0.327 -8.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.570 1.423 -9.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.475 1.201 -8.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.675 2.508 -8.971 1.00 0.00 H new ATOM 760 N LYS A 52 -2.995 3.034 -5.907 1.00 0.00 N ATOM 761 CA LYS A 52 -1.634 3.533 -5.779 1.00 0.00 C ATOM 762 C LYS A 52 -1.108 2.962 -4.462 1.00 0.00 C ATOM 763 O LYS A 52 -1.802 3.023 -3.448 1.00 0.00 O ATOM 764 CB LYS A 52 -1.562 5.061 -5.774 1.00 0.00 C ATOM 765 CG LYS A 52 -1.745 5.674 -7.173 1.00 0.00 C ATOM 766 CD LYS A 52 -0.561 5.431 -8.136 1.00 0.00 C ATOM 767 CE LYS A 52 -0.713 4.274 -9.131 1.00 0.00 C ATOM 768 NZ LYS A 52 -2.028 4.216 -9.767 1.00 0.00 N ATOM 0 H LYS A 52 -3.570 3.124 -5.069 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.035 3.222 -6.635 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.330 5.454 -5.108 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.599 5.373 -5.369 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.651 5.265 -7.620 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.898 6.748 -7.069 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.388 6.347 -8.702 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.333 5.252 -7.539 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.051 4.368 -9.903 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.528 3.333 -8.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.927 3.870 -10.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.644 3.570 -9.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.450 5.166 -9.778 1.00 0.00 H new ATOM 782 N TYR A 53 0.105 2.380 -4.544 1.00 0.00 N ATOM 783 CA TYR A 53 0.720 1.727 -3.401 1.00 0.00 C ATOM 784 C TYR A 53 2.226 2.030 -3.349 1.00 0.00 C ATOM 785 O TYR A 53 2.833 2.535 -4.283 1.00 0.00 O ATOM 786 CB TYR A 53 0.560 0.190 -3.542 1.00 0.00 C ATOM 787 CG TYR A 53 1.217 -0.358 -4.788 1.00 0.00 C ATOM 788 CD1 TYR A 53 2.566 -0.701 -4.794 1.00 0.00 C ATOM 789 CD2 TYR A 53 0.485 -0.532 -5.954 1.00 0.00 C ATOM 790 CE1 TYR A 53 3.162 -1.206 -5.938 1.00 0.00 C ATOM 791 CE2 TYR A 53 1.074 -1.055 -7.096 1.00 0.00 C ATOM 792 CZ TYR A 53 2.414 -1.403 -7.085 1.00 0.00 C ATOM 793 OH TYR A 53 2.998 -1.977 -8.199 1.00 0.00 O ATOM 0 H TYR A 53 0.667 2.356 -5.395 1.00 0.00 H new ATOM 0 HA TYR A 53 0.234 2.095 -2.497 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.990 -0.297 -2.667 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.501 -0.060 -3.557 1.00 0.00 H new ATOM 0 HD1 TYR A 53 3.154 -0.572 -3.897 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.559 -0.256 -5.973 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.215 -1.447 -5.934 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.488 -1.191 -7.993 1.00 0.00 H new ATOM 0 HH TYR A 53 2.335 -2.045 -8.918 1.00 0.00 H new ATOM 803 N GLY A 54 2.771 1.566 -2.218 1.00 0.00 N ATOM 804 CA GLY A 54 4.204 1.530 -1.920 1.00 0.00 C ATOM 805 C GLY A 54 4.569 0.058 -1.605 1.00 0.00 C ATOM 806 O GLY A 54 3.680 -0.786 -1.534 1.00 0.00 O ATOM 0 H GLY A 54 2.203 1.192 -1.458 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.783 1.897 -2.768 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.437 2.174 -1.072 1.00 0.00 H new ATOM 810 N PHE A 55 5.881 -0.223 -1.407 1.00 0.00 N ATOM 811 CA PHE A 55 6.319 -1.567 -1.015 1.00 0.00 C ATOM 812 C PHE A 55 6.629 -1.462 0.476 1.00 0.00 C ATOM 813 O PHE A 55 6.847 -0.367 0.971 1.00 0.00 O ATOM 814 CB PHE A 55 7.566 -2.085 -1.765 1.00 0.00 C ATOM 815 CG PHE A 55 7.343 -2.476 -3.206 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.105 -2.907 -3.684 1.00 0.00 C ATOM 817 CD2 PHE A 55 8.416 -2.439 -4.091 1.00 0.00 C ATOM 818 CE1 PHE A 55 5.950 -3.292 -5.008 1.00 0.00 C ATOM 819 CE2 PHE A 55 8.258 -2.816 -5.418 1.00 0.00 C ATOM 820 CZ PHE A 55 7.025 -3.246 -5.879 1.00 0.00 C ATOM 0 H PHE A 55 6.635 0.456 -1.512 1.00 0.00 H new ATOM 0 HA PHE A 55 5.535 -2.283 -1.262 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.335 -1.313 -1.731 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.958 -2.949 -1.229 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.257 -2.941 -3.016 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.384 -2.113 -3.741 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.986 -3.629 -5.361 1.00 0.00 H new ATOM 0 HE2 PHE A 55 9.100 -2.774 -6.093 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.903 -3.543 -6.910 1.00 0.00 H new ATOM 830 N CYS A 56 6.579 -2.633 1.147 1.00 0.00 N ATOM 831 CA CYS A 56 6.744 -2.648 2.636 1.00 0.00 C ATOM 832 C CYS A 56 8.039 -1.914 3.060 1.00 0.00 C ATOM 833 O CYS A 56 9.127 -2.448 2.880 1.00 0.00 O ATOM 834 CB CYS A 56 6.885 -4.106 3.175 1.00 0.00 C ATOM 835 SG CYS A 56 6.438 -4.174 4.934 1.00 0.00 S ATOM 0 H CYS A 56 6.433 -3.546 0.716 1.00 0.00 H new ATOM 0 HA CYS A 56 5.858 -2.160 3.042 1.00 0.00 H new ATOM 0 HB2 CYS A 56 6.243 -4.776 2.603 1.00 0.00 H new ATOM 0 HB3 CYS A 56 7.909 -4.454 3.039 1.00 0.00 H new ATOM 840 N PRO A 57 7.929 -0.680 3.634 1.00 0.00 N ATOM 841 CA PRO A 57 9.148 0.095 3.860 1.00 0.00 C ATOM 842 C PRO A 57 9.762 -0.091 5.254 1.00 0.00 C ATOM 843 O PRO A 57 10.747 0.540 5.614 1.00 0.00 O ATOM 844 CB PRO A 57 8.676 1.524 3.650 1.00 0.00 C ATOM 845 CG PRO A 57 7.218 1.511 4.105 1.00 0.00 C ATOM 846 CD PRO A 57 6.697 0.086 3.924 1.00 0.00 C ATOM 0 HA PRO A 57 9.953 -0.218 3.194 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.269 2.228 4.234 1.00 0.00 H new ATOM 0 HB3 PRO A 57 8.764 1.822 2.605 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.138 1.820 5.147 1.00 0.00 H new ATOM 0 HG3 PRO A 57 6.626 2.214 3.518 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.196 -0.278 4.821 1.00 0.00 H new ATOM 0 HD3 PRO A 57 5.978 0.019 3.108 1.00 0.00 H new ATOM 854 N GLU A 58 9.102 -0.990 6.004 1.00 0.00 N ATOM 855 CA GLU A 58 9.547 -1.316 7.357 1.00 0.00 C ATOM 856 C GLU A 58 10.729 -2.297 7.246 1.00 0.00 C ATOM 857 O GLU A 58 11.699 -2.251 7.992 1.00 0.00 O ATOM 858 CB GLU A 58 8.388 -1.934 8.172 1.00 0.00 C ATOM 859 CG GLU A 58 7.201 -0.975 8.479 1.00 0.00 C ATOM 860 CD GLU A 58 7.515 0.065 9.572 1.00 0.00 C ATOM 861 OE1 GLU A 58 8.609 0.625 9.577 1.00 0.00 O ATOM 862 OE2 GLU A 58 6.648 0.311 10.410 1.00 0.00 O ATOM 0 H GLU A 58 8.271 -1.494 5.696 1.00 0.00 H new ATOM 0 HA GLU A 58 9.865 -0.414 7.879 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.004 -2.797 7.628 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.787 -2.304 9.116 1.00 0.00 H new ATOM 0 HG2 GLU A 58 6.920 -0.454 7.564 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.338 -1.565 8.788 1.00 0.00 H new ATOM 869 N THR A 59 10.583 -3.175 6.238 1.00 0.00 N ATOM 870 CA THR A 59 11.598 -4.165 5.930 1.00 0.00 C ATOM 871 C THR A 59 12.860 -3.472 5.384 1.00 0.00 C ATOM 872 O THR A 59 12.797 -2.692 4.442 1.00 0.00 O ATOM 873 CB THR A 59 10.998 -5.108 4.877 1.00 0.00 C ATOM 874 OG1 THR A 59 9.680 -5.401 5.313 1.00 0.00 O ATOM 875 CG2 THR A 59 11.832 -6.391 4.710 1.00 0.00 C ATOM 0 H THR A 59 9.766 -3.209 5.629 1.00 0.00 H new ATOM 0 HA THR A 59 11.889 -4.722 6.820 1.00 0.00 H new ATOM 0 HB THR A 59 10.994 -4.635 3.895 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.249 -6.002 4.670 1.00 0.00 H new ATOM 0 HG21 THR A 59 11.371 -7.029 3.956 1.00 0.00 H new ATOM 0 HG22 THR A 59 12.843 -6.130 4.396 1.00 0.00 H new ATOM 0 HG23 THR A 59 11.873 -6.924 5.660 1.00 0.00 H new ATOM 883 N ALA A 60 13.988 -3.816 6.026 1.00 0.00 N ATOM 884 CA ALA A 60 15.288 -3.289 5.654 1.00 0.00 C ATOM 885 C ALA A 60 16.358 -4.213 6.261 1.00 0.00 C ATOM 886 O ALA A 60 17.513 -4.129 5.850 1.00 0.00 O ATOM 887 CB ALA A 60 15.448 -1.856 6.180 1.00 0.00 C ATOM 888 OXT ALA A 60 16.017 -5.012 7.138 1.00 0.00 O ATOM 0 H ALA A 60 14.013 -4.465 6.812 1.00 0.00 H new ATOM 0 HA ALA A 60 15.393 -3.256 4.570 1.00 0.00 H new ATOM 0 HB1 ALA A 60 16.427 -1.471 5.895 1.00 0.00 H new ATOM 0 HB2 ALA A 60 14.671 -1.223 5.753 1.00 0.00 H new ATOM 0 HB3 ALA A 60 15.360 -1.855 7.266 1.00 0.00 H new TER 894 ALA A 60