USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 436 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 8 SER OG : rot 123:sc= 1.17 USER MOD Set 1.2: A 62 THR OG1 : rot -150:sc= -0.0637 USER MOD Set 2.1: A 22 ASN : amide:sc= -6.93! C(o=-6.9!,f=-11!) USER MOD Set 2.2: A 60 SER OG : rot 180:sc= 0.056 USER MOD Single : A 1 ARG N :NH3+ 150:sc= -0.296 (180deg=-1.36!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 140:sc= -0.209 (180deg=-2.81!) USER MOD Single : A 16 SER OG : rot 174:sc= 0.0037 USER MOD Single : A 21 ASN : amide:sc= -0.378 X(o=-0.38,f=-0.38) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN :FLIP amide:sc= -0.086 F(o=-0.65,f=-0.086) USER MOD Single : A 27 HIS : no HD1:sc= -0.343 X(o=-0.34,f=-0.13) USER MOD Single : A 31 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0202) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -179:sc= -0.163 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= -0.0725 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -175:sc= -1.03 USER MOD Single : A 46 TYR OH : rot 180:sc= -0.193 USER MOD Single : A 49 HIS :FLIP no HE2:sc= -0.189 F(o=-1.7,f=-0.19) USER MOD Single : A 54 THR OG1 : rot -175:sc= 0.476 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.126 -14.763 -0.910 1.00 0.00 N ATOM 2 CA ARG A 1 7.625 -13.465 -1.441 1.00 0.00 C ATOM 3 C ARG A 1 6.849 -12.292 -0.850 1.00 0.00 C ATOM 4 O ARG A 1 5.620 -12.253 -0.911 1.00 0.00 O ATOM 5 CB ARG A 1 7.490 -13.468 -2.967 1.00 0.00 C ATOM 6 CG ARG A 1 6.168 -14.034 -3.464 1.00 0.00 C ATOM 7 CD ARG A 1 6.372 -15.310 -4.265 1.00 0.00 C ATOM 8 NE ARG A 1 5.140 -16.088 -4.380 1.00 0.00 N ATOM 9 CZ ARG A 1 4.948 -17.041 -5.289 1.00 0.00 C ATOM 10 NH1 ARG A 1 5.901 -17.335 -6.163 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.798 -17.701 -5.324 1.00 0.00 N ATOM 0 H1 ARG A 1 7.261 -15.506 -1.625 1.00 0.00 H new ATOM 0 H2 ARG A 1 7.653 -15.011 -0.049 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.114 -14.680 -0.685 1.00 0.00 H new ATOM 0 HA ARG A 1 8.671 -13.347 -1.158 1.00 0.00 H new ATOM 0 HB2 ARG A 1 7.599 -12.448 -3.334 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.307 -14.049 -3.394 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.516 -14.237 -2.614 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.663 -13.292 -4.083 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.736 -15.058 -5.261 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.141 -15.918 -3.789 1.00 0.00 H new ATOM 0 HE ARG A 1 4.383 -15.889 -3.726 1.00 0.00 H new ATOM 0 HH11 ARG A 1 6.787 -16.830 -6.141 1.00 0.00 H new ATOM 0 HH12 ARG A 1 5.748 -18.066 -6.857 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.061 -17.478 -4.655 1.00 0.00 H new ATOM 0 HH22 ARG A 1 3.650 -18.431 -6.020 1.00 0.00 H new ATOM 27 N ASP A 2 7.575 -11.335 -0.282 1.00 0.00 N ATOM 28 CA ASP A 2 6.955 -10.157 0.313 1.00 0.00 C ATOM 29 C ASP A 2 7.060 -8.968 -0.636 1.00 0.00 C ATOM 30 O ASP A 2 7.705 -9.055 -1.679 1.00 0.00 O ATOM 31 CB ASP A 2 7.620 -9.822 1.649 1.00 0.00 C ATOM 32 CG ASP A 2 7.669 -11.013 2.586 1.00 0.00 C ATOM 33 OD1 ASP A 2 6.621 -11.669 2.767 1.00 0.00 O ATOM 34 OD2 ASP A 2 8.754 -11.290 3.139 1.00 0.00 O ATOM 0 H ASP A 2 8.593 -11.352 -0.221 1.00 0.00 H new ATOM 0 HA ASP A 2 5.902 -10.373 0.491 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.633 -9.464 1.467 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.076 -9.008 2.128 1.00 0.00 H new ATOM 39 N GLY A 3 6.424 -7.860 -0.273 1.00 0.00 N ATOM 40 CA GLY A 3 6.468 -6.679 -1.115 1.00 0.00 C ATOM 41 C GLY A 3 6.988 -5.459 -0.382 1.00 0.00 C ATOM 42 O GLY A 3 6.216 -4.579 -0.002 1.00 0.00 O ATOM 0 H GLY A 3 5.881 -7.758 0.585 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.102 -6.877 -1.979 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.468 -6.471 -1.495 1.00 0.00 H new ATOM 46 N TYR A 4 8.302 -5.415 -0.177 1.00 0.00 N ATOM 47 CA TYR A 4 8.931 -4.299 0.528 1.00 0.00 C ATOM 48 C TYR A 4 10.007 -3.580 -0.299 1.00 0.00 C ATOM 49 O TYR A 4 10.297 -2.418 -0.028 1.00 0.00 O ATOM 50 CB TYR A 4 9.567 -4.784 1.836 1.00 0.00 C ATOM 51 CG TYR A 4 9.603 -3.747 2.949 1.00 0.00 C ATOM 52 CD1 TYR A 4 8.873 -2.563 2.872 1.00 0.00 C ATOM 53 CD2 TYR A 4 10.373 -3.964 4.086 1.00 0.00 C ATOM 54 CE1 TYR A 4 8.914 -1.629 3.892 1.00 0.00 C ATOM 55 CE2 TYR A 4 10.417 -3.034 5.109 1.00 0.00 C ATOM 56 CZ TYR A 4 9.686 -1.870 5.007 1.00 0.00 C ATOM 57 OH TYR A 4 9.729 -0.943 6.024 1.00 0.00 O ATOM 0 H TYR A 4 8.952 -6.137 -0.488 1.00 0.00 H new ATOM 0 HA TYR A 4 8.131 -3.585 0.724 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.018 -5.657 2.189 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.586 -5.111 1.629 1.00 0.00 H new ATOM 0 HD1 TYR A 4 8.264 -2.371 2.001 1.00 0.00 H new ATOM 0 HD2 TYR A 4 10.947 -4.875 4.172 1.00 0.00 H new ATOM 0 HE1 TYR A 4 8.343 -0.715 3.814 1.00 0.00 H new ATOM 0 HE2 TYR A 4 11.022 -3.219 5.984 1.00 0.00 H new ATOM 0 HH TYR A 4 10.319 -1.266 6.737 1.00 0.00 H new ATOM 67 N PRO A 5 10.621 -4.227 -1.314 1.00 0.00 N ATOM 68 CA PRO A 5 11.652 -3.583 -2.134 1.00 0.00 C ATOM 69 C PRO A 5 11.251 -2.175 -2.557 1.00 0.00 C ATOM 70 O PRO A 5 12.104 -1.332 -2.826 1.00 0.00 O ATOM 71 CB PRO A 5 11.756 -4.501 -3.349 1.00 0.00 C ATOM 72 CG PRO A 5 11.397 -5.845 -2.824 1.00 0.00 C ATOM 73 CD PRO A 5 10.371 -5.609 -1.747 1.00 0.00 C ATOM 0 HA PRO A 5 12.592 -3.461 -1.596 1.00 0.00 H new ATOM 0 HB2 PRO A 5 11.077 -4.189 -4.143 1.00 0.00 H new ATOM 0 HB3 PRO A 5 12.762 -4.493 -3.769 1.00 0.00 H new ATOM 0 HG2 PRO A 5 10.994 -6.478 -3.615 1.00 0.00 H new ATOM 0 HG3 PRO A 5 12.273 -6.354 -2.423 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.357 -5.731 -2.128 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.488 -6.313 -0.923 1.00 0.00 H new ATOM 81 N LEU A 6 9.941 -1.934 -2.607 1.00 0.00 N ATOM 82 CA LEU A 6 9.403 -0.633 -2.986 1.00 0.00 C ATOM 83 C LEU A 6 10.133 -0.072 -4.208 1.00 0.00 C ATOM 84 O LEU A 6 10.807 0.954 -4.127 1.00 0.00 O ATOM 85 CB LEU A 6 9.477 0.340 -1.799 1.00 0.00 C ATOM 86 CG LEU A 6 10.884 0.791 -1.389 1.00 0.00 C ATOM 87 CD1 LEU A 6 10.902 2.283 -1.097 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.364 0.008 -0.175 1.00 0.00 C ATOM 0 H LEU A 6 9.230 -2.631 -2.387 1.00 0.00 H new ATOM 0 HA LEU A 6 8.355 -0.759 -3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.889 1.225 -2.043 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.002 -0.131 -0.938 1.00 0.00 H new ATOM 0 HG LEU A 6 11.562 0.592 -2.219 1.00 0.00 H new ATOM 0 HD11 LEU A 6 11.909 2.585 -0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 6 10.601 2.832 -1.989 1.00 0.00 H new ATOM 0 HD13 LEU A 6 10.210 2.503 -0.285 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.364 0.342 0.101 1.00 0.00 H new ATOM 0 HD22 LEU A 6 10.682 0.176 0.659 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.390 -1.055 -0.415 1.00 0.00 H new ATOM 100 N ALA A 7 9.983 -0.769 -5.340 1.00 0.00 N ATOM 101 CA ALA A 7 10.611 -0.376 -6.604 1.00 0.00 C ATOM 102 C ALA A 7 10.758 1.133 -6.721 1.00 0.00 C ATOM 103 O ALA A 7 11.864 1.671 -6.668 1.00 0.00 O ATOM 104 CB ALA A 7 9.806 -0.922 -7.772 1.00 0.00 C ATOM 0 H ALA A 7 9.424 -1.620 -5.404 1.00 0.00 H new ATOM 0 HA ALA A 7 11.615 -0.801 -6.624 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.278 -0.626 -8.709 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.769 -2.010 -7.712 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.793 -0.522 -7.734 1.00 0.00 H new ATOM 110 N SER A 8 9.634 1.806 -6.866 1.00 0.00 N ATOM 111 CA SER A 8 9.618 3.256 -6.975 1.00 0.00 C ATOM 112 C SER A 8 10.257 3.875 -5.740 1.00 0.00 C ATOM 113 O SER A 8 9.777 3.690 -4.623 1.00 0.00 O ATOM 114 CB SER A 8 8.185 3.765 -7.140 1.00 0.00 C ATOM 115 OG SER A 8 7.892 4.036 -8.500 1.00 0.00 O ATOM 0 H SER A 8 8.713 1.371 -6.912 1.00 0.00 H new ATOM 0 HA SER A 8 10.190 3.547 -7.856 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.486 3.023 -6.755 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.047 4.670 -6.548 1.00 0.00 H new ATOM 0 HG SER A 8 7.117 3.506 -8.779 1.00 0.00 H new ATOM 121 N ASN A 9 11.349 4.598 -5.948 1.00 0.00 N ATOM 122 CA ASN A 9 12.062 5.231 -4.845 1.00 0.00 C ATOM 123 C ASN A 9 11.150 6.187 -4.088 1.00 0.00 C ATOM 124 O ASN A 9 11.096 7.381 -4.385 1.00 0.00 O ATOM 125 CB ASN A 9 13.288 5.985 -5.362 1.00 0.00 C ATOM 126 CG ASN A 9 14.504 5.090 -5.502 1.00 0.00 C ATOM 127 OD1 ASN A 9 14.825 4.626 -6.596 1.00 0.00 O ATOM 128 ND2 ASN A 9 15.188 4.842 -4.391 1.00 0.00 N ATOM 0 H ASN A 9 11.760 4.761 -6.867 1.00 0.00 H new ATOM 0 HA ASN A 9 12.389 4.447 -4.162 1.00 0.00 H new ATOM 0 HB2 ASN A 9 13.055 6.430 -6.329 1.00 0.00 H new ATOM 0 HB3 ASN A 9 13.520 6.804 -4.682 1.00 0.00 H new ATOM 0 HD21 ASN A 9 16.015 4.246 -4.424 1.00 0.00 H new ATOM 0 HD22 ASN A 9 14.886 5.248 -3.505 1.00 0.00 H new ATOM 135 N GLY A 10 10.438 5.649 -3.106 1.00 0.00 N ATOM 136 CA GLY A 10 9.537 6.459 -2.314 1.00 0.00 C ATOM 137 C GLY A 10 8.204 5.778 -2.077 1.00 0.00 C ATOM 138 O GLY A 10 7.804 5.569 -0.933 1.00 0.00 O ATOM 0 H GLY A 10 10.470 4.664 -2.845 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.003 6.683 -1.354 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.371 7.411 -2.818 1.00 0.00 H new ATOM 142 N CYS A 11 7.512 5.431 -3.157 1.00 0.00 N ATOM 143 CA CYS A 11 6.218 4.774 -3.043 1.00 0.00 C ATOM 144 C CYS A 11 5.973 3.822 -4.214 1.00 0.00 C ATOM 145 O CYS A 11 6.131 4.195 -5.375 1.00 0.00 O ATOM 146 CB CYS A 11 5.099 5.823 -2.941 1.00 0.00 C ATOM 147 SG CYS A 11 4.495 6.477 -4.535 1.00 0.00 S ATOM 0 H CYS A 11 7.824 5.593 -4.115 1.00 0.00 H new ATOM 0 HA CYS A 11 6.217 4.175 -2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.258 5.382 -2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.459 6.657 -2.338 1.00 0.00 H new ATOM 152 N LYS A 12 5.589 2.588 -3.897 1.00 0.00 N ATOM 153 CA LYS A 12 5.326 1.581 -4.921 1.00 0.00 C ATOM 154 C LYS A 12 3.848 1.550 -5.294 1.00 0.00 C ATOM 155 O LYS A 12 3.494 1.559 -6.474 1.00 0.00 O ATOM 156 CB LYS A 12 5.762 0.195 -4.434 1.00 0.00 C ATOM 157 CG LYS A 12 5.005 -0.288 -3.207 1.00 0.00 C ATOM 158 CD LYS A 12 5.740 -1.420 -2.507 1.00 0.00 C ATOM 159 CE LYS A 12 5.899 -2.629 -3.415 1.00 0.00 C ATOM 160 NZ LYS A 12 7.076 -3.458 -3.037 1.00 0.00 N ATOM 0 H LYS A 12 5.453 2.262 -2.940 1.00 0.00 H new ATOM 0 HA LYS A 12 5.903 1.850 -5.806 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.624 -0.524 -5.241 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.828 0.218 -4.207 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.868 0.542 -2.513 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.011 -0.625 -3.501 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.722 -1.073 -2.186 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.194 -1.708 -1.608 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.996 -3.238 -3.369 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.006 -2.296 -4.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.833 -4.466 -3.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.872 -3.240 -3.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.347 -3.249 -2.055 1.00 0.00 H new ATOM 174 N PHE A 13 2.991 1.508 -4.281 1.00 0.00 N ATOM 175 CA PHE A 13 1.551 1.470 -4.496 1.00 0.00 C ATOM 176 C PHE A 13 0.912 2.788 -4.063 1.00 0.00 C ATOM 177 O PHE A 13 1.609 3.784 -3.870 1.00 0.00 O ATOM 178 CB PHE A 13 0.946 0.293 -3.723 1.00 0.00 C ATOM 179 CG PHE A 13 1.000 -1.005 -4.477 1.00 0.00 C ATOM 180 CD1 PHE A 13 0.362 -1.138 -5.700 1.00 0.00 C ATOM 181 CD2 PHE A 13 1.692 -2.090 -3.964 1.00 0.00 C ATOM 182 CE1 PHE A 13 0.412 -2.330 -6.396 1.00 0.00 C ATOM 183 CE2 PHE A 13 1.746 -3.285 -4.657 1.00 0.00 C ATOM 184 CZ PHE A 13 1.105 -3.405 -5.875 1.00 0.00 C ATOM 0 H PHE A 13 3.270 1.499 -3.300 1.00 0.00 H new ATOM 0 HA PHE A 13 1.352 1.333 -5.559 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.476 0.178 -2.777 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.092 0.522 -3.481 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.180 -0.300 -6.113 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.195 -2.001 -3.012 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.091 -2.421 -7.347 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.289 -4.124 -4.247 1.00 0.00 H new ATOM 0 HZ PHE A 13 1.146 -4.337 -6.418 1.00 0.00 H new ATOM 194 N GLY A 14 -0.412 2.797 -3.923 1.00 0.00 N ATOM 195 CA GLY A 14 -1.105 4.009 -3.520 1.00 0.00 C ATOM 196 C GLY A 14 -0.611 4.564 -2.197 1.00 0.00 C ATOM 197 O GLY A 14 0.560 4.420 -1.849 1.00 0.00 O ATOM 0 H GLY A 14 -1.015 1.990 -4.081 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.981 4.766 -4.294 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.173 3.802 -3.445 1.00 0.00 H new ATOM 201 N CYS A 15 -1.510 5.203 -1.454 1.00 0.00 N ATOM 202 CA CYS A 15 -1.166 5.778 -0.157 1.00 0.00 C ATOM 203 C CYS A 15 -0.181 6.941 -0.291 1.00 0.00 C ATOM 204 O CYS A 15 0.345 7.428 0.709 1.00 0.00 O ATOM 205 CB CYS A 15 -0.569 4.702 0.753 1.00 0.00 C ATOM 206 SG CYS A 15 -1.696 4.117 2.062 1.00 0.00 S ATOM 0 H CYS A 15 -2.483 5.336 -1.728 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.085 6.166 0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.268 3.851 0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.335 5.096 1.217 1.00 0.00 H new ATOM 211 N SER A 16 0.069 7.388 -1.519 1.00 0.00 N ATOM 212 CA SER A 16 0.991 8.496 -1.750 1.00 0.00 C ATOM 213 C SER A 16 0.369 9.813 -1.298 1.00 0.00 C ATOM 214 O SER A 16 0.684 10.321 -0.222 1.00 0.00 O ATOM 215 CB SER A 16 1.369 8.573 -3.231 1.00 0.00 C ATOM 216 OG SER A 16 1.944 9.830 -3.546 1.00 0.00 O ATOM 0 H SER A 16 -0.351 7.003 -2.365 1.00 0.00 H new ATOM 0 HA SER A 16 1.894 8.319 -1.165 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.073 7.777 -3.472 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.483 8.411 -3.845 1.00 0.00 H new ATOM 0 HG SER A 16 2.264 9.821 -4.472 1.00 0.00 H new ATOM 222 N GLY A 17 -0.519 10.359 -2.121 1.00 0.00 N ATOM 223 CA GLY A 17 -1.172 11.608 -1.779 1.00 0.00 C ATOM 224 C GLY A 17 -2.037 11.483 -0.540 1.00 0.00 C ATOM 225 O GLY A 17 -2.813 10.536 -0.413 1.00 0.00 O ATOM 0 H GLY A 17 -0.798 9.960 -3.017 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.417 12.378 -1.617 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.787 11.936 -2.617 1.00 0.00 H new ATOM 229 N LEU A 18 -1.902 12.436 0.376 1.00 0.00 N ATOM 230 CA LEU A 18 -2.676 12.422 1.611 1.00 0.00 C ATOM 231 C LEU A 18 -4.171 12.516 1.318 1.00 0.00 C ATOM 232 O LEU A 18 -4.758 13.597 1.372 1.00 0.00 O ATOM 233 CB LEU A 18 -2.248 13.577 2.520 1.00 0.00 C ATOM 234 CG LEU A 18 -1.142 13.236 3.520 1.00 0.00 C ATOM 235 CD1 LEU A 18 -1.642 12.233 4.549 1.00 0.00 C ATOM 236 CD2 LEU A 18 0.081 12.695 2.796 1.00 0.00 C ATOM 0 H LEU A 18 -1.264 13.227 0.286 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.483 11.478 2.120 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.911 14.405 1.896 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.120 13.928 3.071 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.857 14.149 4.043 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.841 12.003 5.252 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.488 12.657 5.089 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.955 11.319 4.044 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.858 12.457 3.522 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.190 11.793 2.247 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.453 13.446 2.099 1.00 0.00 H new ATOM 248 N GLY A 19 -4.779 11.376 1.006 1.00 0.00 N ATOM 249 CA GLY A 19 -6.200 11.351 0.709 1.00 0.00 C ATOM 250 C GLY A 19 -6.591 10.177 -0.167 1.00 0.00 C ATOM 251 O GLY A 19 -5.991 9.105 -0.087 1.00 0.00 O ATOM 0 H GLY A 19 -4.314 10.470 0.953 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.762 11.307 1.642 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.480 12.280 0.212 1.00 0.00 H new ATOM 255 N GLU A 20 -7.604 10.381 -1.004 1.00 0.00 N ATOM 256 CA GLU A 20 -8.087 9.336 -1.903 1.00 0.00 C ATOM 257 C GLU A 20 -7.262 9.265 -3.189 1.00 0.00 C ATOM 258 O GLU A 20 -7.770 8.861 -4.235 1.00 0.00 O ATOM 259 CB GLU A 20 -9.552 9.584 -2.251 1.00 0.00 C ATOM 260 CG GLU A 20 -10.503 9.355 -1.087 1.00 0.00 C ATOM 261 CD GLU A 20 -11.959 9.463 -1.495 1.00 0.00 C ATOM 262 OE1 GLU A 20 -12.428 8.591 -2.258 1.00 0.00 O ATOM 263 OE2 GLU A 20 -12.631 10.417 -1.052 1.00 0.00 O ATOM 0 H GLU A 20 -8.109 11.264 -1.079 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.984 8.383 -1.384 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.664 10.609 -2.604 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.836 8.930 -3.075 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.321 8.368 -0.662 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.294 10.083 -0.303 1.00 0.00 H new ATOM 270 N ASN A 21 -5.998 9.662 -3.112 1.00 0.00 N ATOM 271 CA ASN A 21 -5.121 9.640 -4.279 1.00 0.00 C ATOM 272 C ASN A 21 -4.925 8.225 -4.810 1.00 0.00 C ATOM 273 O ASN A 21 -4.496 8.031 -5.947 1.00 0.00 O ATOM 274 CB ASN A 21 -3.768 10.272 -3.944 1.00 0.00 C ATOM 275 CG ASN A 21 -3.610 11.654 -4.547 1.00 0.00 C ATOM 276 OD1 ASN A 21 -4.386 12.563 -4.257 1.00 0.00 O ATOM 277 ND2 ASN A 21 -2.599 11.818 -5.394 1.00 0.00 N ATOM 0 H ASN A 21 -5.557 10.002 -2.257 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.603 10.225 -5.062 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.658 10.336 -2.861 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.969 9.626 -4.308 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.443 12.726 -5.832 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.979 11.036 -5.606 1.00 0.00 H new ATOM 284 N ASN A 22 -5.250 7.246 -3.982 1.00 0.00 N ATOM 285 CA ASN A 22 -5.123 5.841 -4.359 1.00 0.00 C ATOM 286 C ASN A 22 -5.550 4.925 -3.211 1.00 0.00 C ATOM 287 O ASN A 22 -4.733 4.188 -2.656 1.00 0.00 O ATOM 288 CB ASN A 22 -3.680 5.518 -4.771 1.00 0.00 C ATOM 289 CG ASN A 22 -3.532 4.173 -5.476 1.00 0.00 C ATOM 290 OD1 ASN A 22 -2.428 3.795 -5.868 1.00 0.00 O ATOM 291 ND2 ASN A 22 -4.632 3.440 -5.654 1.00 0.00 N ATOM 0 H ASN A 22 -5.606 7.396 -3.038 1.00 0.00 H new ATOM 0 HA ASN A 22 -5.782 5.665 -5.209 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.314 6.306 -5.429 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.047 5.525 -3.883 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.573 2.538 -6.127 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.532 3.781 -5.317 1.00 0.00 H new ATOM 298 N PRO A 23 -6.843 4.949 -2.847 1.00 0.00 N ATOM 299 CA PRO A 23 -7.373 4.107 -1.771 1.00 0.00 C ATOM 300 C PRO A 23 -7.547 2.654 -2.209 1.00 0.00 C ATOM 301 O PRO A 23 -7.918 1.794 -1.410 1.00 0.00 O ATOM 302 CB PRO A 23 -8.729 4.742 -1.472 1.00 0.00 C ATOM 303 CG PRO A 23 -9.154 5.347 -2.766 1.00 0.00 C ATOM 304 CD PRO A 23 -7.890 5.788 -3.460 1.00 0.00 C ATOM 0 HA PRO A 23 -6.705 4.066 -0.910 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.448 3.998 -1.127 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.650 5.496 -0.689 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.699 4.624 -3.373 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.822 6.192 -2.600 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.949 5.631 -4.537 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.696 6.849 -3.302 1.00 0.00 H new ATOM 312 N THR A 24 -7.280 2.390 -3.486 1.00 0.00 N ATOM 313 CA THR A 24 -7.406 1.047 -4.039 1.00 0.00 C ATOM 314 C THR A 24 -6.227 0.160 -3.639 1.00 0.00 C ATOM 315 O THR A 24 -6.211 -1.030 -3.950 1.00 0.00 O ATOM 316 CB THR A 24 -7.492 1.122 -5.561 1.00 0.00 C ATOM 317 OG1 THR A 24 -8.328 2.192 -5.964 1.00 0.00 O ATOM 318 CG2 THR A 24 -8.027 -0.143 -6.195 1.00 0.00 C ATOM 0 H THR A 24 -6.974 3.093 -4.159 1.00 0.00 H new ATOM 0 HA THR A 24 -8.316 0.604 -3.634 1.00 0.00 H new ATOM 0 HB THR A 24 -6.467 1.272 -5.900 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.369 2.224 -6.943 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.062 -0.021 -7.278 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.374 -0.979 -5.945 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.031 -0.341 -5.820 1.00 0.00 H new ATOM 326 N CYS A 25 -5.243 0.744 -2.956 1.00 0.00 N ATOM 327 CA CYS A 25 -4.056 0.003 -2.520 1.00 0.00 C ATOM 328 C CYS A 25 -4.431 -1.380 -1.993 1.00 0.00 C ATOM 329 O CYS A 25 -3.794 -2.378 -2.331 1.00 0.00 O ATOM 330 CB CYS A 25 -3.306 0.788 -1.439 1.00 0.00 C ATOM 331 SG CYS A 25 -1.926 -0.126 -0.670 1.00 0.00 S ATOM 0 H CYS A 25 -5.243 1.729 -2.692 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.406 -0.126 -3.385 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.918 1.708 -1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.012 1.079 -0.661 1.00 0.00 H new ATOM 336 N ASN A 26 -5.473 -1.435 -1.173 1.00 0.00 N ATOM 337 CA ASN A 26 -5.933 -2.698 -0.612 1.00 0.00 C ATOM 338 C ASN A 26 -6.404 -3.628 -1.725 1.00 0.00 C ATOM 339 O ASN A 26 -6.044 -4.806 -1.763 1.00 0.00 O ATOM 340 CB ASN A 26 -7.069 -2.459 0.387 1.00 0.00 C ATOM 341 CG ASN A 26 -6.805 -1.274 1.296 1.00 0.00 C ATOM 342 OD1 ASN A 26 -7.291 -0.102 0.898 1.00 0.00 O flip ATOM 343 ND2 ASN A 26 -6.170 -1.408 2.343 1.00 0.00 N flip ATOM 0 H ASN A 26 -6.014 -0.621 -0.882 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.100 -3.166 -0.088 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.999 -2.295 -0.158 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.209 -3.354 0.994 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.815 -2.326 2.610 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.999 -0.601 2.943 1.00 0.00 H new ATOM 350 N HIS A 27 -7.207 -3.084 -2.634 1.00 0.00 N ATOM 351 CA HIS A 27 -7.725 -3.856 -3.754 1.00 0.00 C ATOM 352 C HIS A 27 -6.597 -4.290 -4.683 1.00 0.00 C ATOM 353 O HIS A 27 -6.503 -5.459 -5.048 1.00 0.00 O ATOM 354 CB HIS A 27 -8.760 -3.037 -4.530 1.00 0.00 C ATOM 355 CG HIS A 27 -10.094 -3.710 -4.641 1.00 0.00 C ATOM 356 ND1 HIS A 27 -10.970 -3.477 -5.680 1.00 0.00 N ATOM 357 CD2 HIS A 27 -10.699 -4.616 -3.836 1.00 0.00 C ATOM 358 CE1 HIS A 27 -12.057 -4.209 -5.508 1.00 0.00 C ATOM 359 NE2 HIS A 27 -11.917 -4.909 -4.398 1.00 0.00 N ATOM 0 H HIS A 27 -7.512 -2.111 -2.615 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.206 -4.750 -3.357 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.889 -2.072 -4.041 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.378 -2.838 -5.531 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.298 -5.030 -2.923 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.914 -4.231 -6.164 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.603 -5.562 -4.019 1.00 0.00 H new ATOM 368 N VAL A 28 -5.739 -3.343 -5.059 1.00 0.00 N ATOM 369 CA VAL A 28 -4.613 -3.633 -5.945 1.00 0.00 C ATOM 370 C VAL A 28 -3.770 -4.783 -5.402 1.00 0.00 C ATOM 371 O VAL A 28 -3.419 -5.709 -6.139 1.00 0.00 O ATOM 372 CB VAL A 28 -3.717 -2.390 -6.145 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.556 -2.707 -7.077 1.00 0.00 C ATOM 374 CG2 VAL A 28 -4.535 -1.225 -6.685 1.00 0.00 C ATOM 0 H VAL A 28 -5.802 -2.369 -4.764 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.032 -3.921 -6.909 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.307 -2.104 -5.176 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.938 -1.818 -7.204 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.954 -3.509 -6.649 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.943 -3.021 -8.046 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.888 -0.358 -6.820 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.975 -1.502 -7.643 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.328 -0.979 -5.979 1.00 0.00 H new ATOM 384 N CYS A 29 -3.454 -4.725 -4.112 1.00 0.00 N ATOM 385 CA CYS A 29 -2.658 -5.767 -3.474 1.00 0.00 C ATOM 386 C CYS A 29 -3.282 -7.139 -3.713 1.00 0.00 C ATOM 387 O CYS A 29 -2.619 -8.059 -4.189 1.00 0.00 O ATOM 388 CB CYS A 29 -2.532 -5.500 -1.973 1.00 0.00 C ATOM 389 SG CYS A 29 -1.011 -4.613 -1.500 1.00 0.00 S ATOM 0 H CYS A 29 -3.737 -3.968 -3.489 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.662 -5.756 -3.916 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.395 -4.921 -1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.565 -6.451 -1.442 1.00 0.00 H new ATOM 394 N GLU A 30 -4.564 -7.265 -3.390 1.00 0.00 N ATOM 395 CA GLU A 30 -5.274 -8.522 -3.586 1.00 0.00 C ATOM 396 C GLU A 30 -5.659 -8.707 -5.054 1.00 0.00 C ATOM 397 O GLU A 30 -6.040 -9.802 -5.471 1.00 0.00 O ATOM 398 CB GLU A 30 -6.526 -8.570 -2.708 1.00 0.00 C ATOM 399 CG GLU A 30 -7.227 -9.920 -2.720 1.00 0.00 C ATOM 400 CD GLU A 30 -8.703 -9.810 -3.052 1.00 0.00 C ATOM 401 OE1 GLU A 30 -9.074 -8.880 -3.800 1.00 0.00 O ATOM 402 OE2 GLU A 30 -9.486 -10.652 -2.566 1.00 0.00 O ATOM 0 H GLU A 30 -5.130 -6.515 -2.993 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.607 -9.335 -3.298 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.250 -8.322 -1.683 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.225 -7.804 -3.044 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.742 -10.570 -3.448 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.112 -10.393 -1.745 1.00 0.00 H new ATOM 409 N LYS A 31 -5.560 -7.631 -5.832 1.00 0.00 N ATOM 410 CA LYS A 31 -5.897 -7.679 -7.248 1.00 0.00 C ATOM 411 C LYS A 31 -4.999 -8.664 -7.983 1.00 0.00 C ATOM 412 O LYS A 31 -5.469 -9.672 -8.510 1.00 0.00 O ATOM 413 CB LYS A 31 -5.768 -6.290 -7.879 1.00 0.00 C ATOM 414 CG LYS A 31 -6.543 -6.139 -9.178 1.00 0.00 C ATOM 415 CD LYS A 31 -5.763 -6.688 -10.360 1.00 0.00 C ATOM 416 CE LYS A 31 -6.344 -6.209 -11.681 1.00 0.00 C ATOM 417 NZ LYS A 31 -7.750 -6.663 -11.866 1.00 0.00 N ATOM 0 H LYS A 31 -5.249 -6.717 -5.503 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.931 -8.013 -7.336 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.118 -5.543 -7.167 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -4.715 -6.082 -8.067 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.497 -6.661 -9.096 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -6.769 -5.086 -9.348 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.721 -6.377 -10.286 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.774 -7.778 -10.330 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.306 -5.120 -11.721 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.732 -6.580 -12.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.082 -6.389 -12.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -7.796 -7.697 -11.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -8.355 -6.220 -11.146 1.00 0.00 H new ATOM 431 N LYS A 32 -3.703 -8.368 -8.020 1.00 0.00 N ATOM 432 CA LYS A 32 -2.753 -9.243 -8.702 1.00 0.00 C ATOM 433 C LYS A 32 -1.538 -9.572 -7.834 1.00 0.00 C ATOM 434 O LYS A 32 -0.632 -10.277 -8.277 1.00 0.00 O ATOM 435 CB LYS A 32 -2.291 -8.617 -10.015 1.00 0.00 C ATOM 436 CG LYS A 32 -1.584 -9.603 -10.930 1.00 0.00 C ATOM 437 CD LYS A 32 -1.287 -8.995 -12.292 1.00 0.00 C ATOM 438 CE LYS A 32 -2.193 -9.570 -13.369 1.00 0.00 C ATOM 439 NZ LYS A 32 -3.581 -9.041 -13.269 1.00 0.00 N ATOM 0 H LYS A 32 -3.290 -7.540 -7.592 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.278 -10.176 -8.907 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.154 -8.202 -10.536 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.619 -7.786 -9.798 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.653 -9.927 -10.465 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.203 -10.491 -11.055 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.417 -7.914 -12.245 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.245 -9.180 -12.555 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.784 -9.333 -14.351 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.212 -10.657 -13.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.166 -9.458 -14.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.981 -9.289 -12.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.567 -8.006 -13.375 1.00 0.00 H new ATOM 453 N ALA A 33 -1.518 -9.076 -6.601 1.00 0.00 N ATOM 454 CA ALA A 33 -0.401 -9.351 -5.704 1.00 0.00 C ATOM 455 C ALA A 33 -0.739 -10.492 -4.752 1.00 0.00 C ATOM 456 O ALA A 33 -0.169 -10.600 -3.666 1.00 0.00 O ATOM 457 CB ALA A 33 -0.011 -8.103 -4.928 1.00 0.00 C ATOM 0 H ALA A 33 -2.252 -8.489 -6.204 1.00 0.00 H new ATOM 0 HA ALA A 33 0.452 -9.655 -6.311 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.824 -8.332 -4.266 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.284 -7.318 -5.625 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.861 -7.762 -4.336 1.00 0.00 H new ATOM 463 N GLY A 34 -1.667 -11.347 -5.173 1.00 0.00 N ATOM 464 CA GLY A 34 -2.063 -12.477 -4.357 1.00 0.00 C ATOM 465 C GLY A 34 -3.253 -12.175 -3.464 1.00 0.00 C ATOM 466 O GLY A 34 -4.378 -12.575 -3.763 1.00 0.00 O ATOM 0 H GLY A 34 -2.152 -11.275 -6.068 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.306 -13.319 -5.005 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.220 -12.785 -3.738 1.00 0.00 H new ATOM 470 N SER A 35 -3.004 -11.471 -2.363 1.00 0.00 N ATOM 471 CA SER A 35 -4.064 -11.124 -1.422 1.00 0.00 C ATOM 472 C SER A 35 -3.959 -9.664 -0.992 1.00 0.00 C ATOM 473 O SER A 35 -3.114 -8.920 -1.490 1.00 0.00 O ATOM 474 CB SER A 35 -4.003 -12.034 -0.193 1.00 0.00 C ATOM 475 OG SER A 35 -2.813 -11.815 0.543 1.00 0.00 O ATOM 0 H SER A 35 -2.079 -11.130 -2.101 1.00 0.00 H new ATOM 0 HA SER A 35 -5.020 -11.267 -1.926 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.868 -11.849 0.444 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.055 -13.077 -0.506 1.00 0.00 H new ATOM 0 HG SER A 35 -2.790 -12.418 1.315 1.00 0.00 H new ATOM 481 N ASP A 36 -4.825 -9.260 -0.068 1.00 0.00 N ATOM 482 CA ASP A 36 -4.832 -7.889 0.425 1.00 0.00 C ATOM 483 C ASP A 36 -3.847 -7.717 1.580 1.00 0.00 C ATOM 484 O ASP A 36 -4.218 -7.266 2.664 1.00 0.00 O ATOM 485 CB ASP A 36 -6.240 -7.493 0.872 1.00 0.00 C ATOM 486 CG ASP A 36 -6.753 -8.358 2.007 1.00 0.00 C ATOM 487 OD1 ASP A 36 -6.260 -9.497 2.154 1.00 0.00 O ATOM 488 OD2 ASP A 36 -7.644 -7.897 2.750 1.00 0.00 O ATOM 0 H ASP A 36 -5.531 -9.863 0.354 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.521 -7.235 -0.390 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.238 -6.449 1.187 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.922 -7.569 0.025 1.00 0.00 H new ATOM 493 N TYR A 37 -2.592 -8.076 1.338 1.00 0.00 N ATOM 494 CA TYR A 37 -1.553 -7.959 2.354 1.00 0.00 C ATOM 495 C TYR A 37 -0.638 -6.776 2.054 1.00 0.00 C ATOM 496 O TYR A 37 0.229 -6.854 1.181 1.00 0.00 O ATOM 497 CB TYR A 37 -0.737 -9.250 2.433 1.00 0.00 C ATOM 498 CG TYR A 37 -1.151 -10.158 3.568 1.00 0.00 C ATOM 499 CD1 TYR A 37 -2.301 -10.933 3.479 1.00 0.00 C ATOM 500 CD2 TYR A 37 -0.394 -10.240 4.730 1.00 0.00 C ATOM 501 CE1 TYR A 37 -2.685 -11.762 4.516 1.00 0.00 C ATOM 502 CE2 TYR A 37 -0.771 -11.067 5.771 1.00 0.00 C ATOM 503 CZ TYR A 37 -1.916 -11.826 5.659 1.00 0.00 C ATOM 504 OH TYR A 37 -2.295 -12.651 6.693 1.00 0.00 O ATOM 0 H TYR A 37 -2.269 -8.451 0.446 1.00 0.00 H new ATOM 0 HA TYR A 37 -2.034 -7.789 3.317 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -0.836 -9.791 1.492 1.00 0.00 H new ATOM 0 HB3 TYR A 37 0.317 -8.997 2.547 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -2.905 -10.887 2.585 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.504 -9.647 4.821 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -3.583 -12.357 4.432 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -0.171 -11.118 6.668 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.645 -12.580 7.423 1.00 0.00 H new ATOM 514 N GLY A 38 -0.838 -5.681 2.781 1.00 0.00 N ATOM 515 CA GLY A 38 -0.027 -4.497 2.575 1.00 0.00 C ATOM 516 C GLY A 38 0.288 -3.767 3.868 1.00 0.00 C ATOM 517 O GLY A 38 0.039 -4.280 4.958 1.00 0.00 O ATOM 0 H GLY A 38 -1.547 -5.593 3.509 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.905 -4.781 2.087 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.547 -3.819 1.898 1.00 0.00 H new ATOM 521 N TYR A 39 0.839 -2.563 3.739 1.00 0.00 N ATOM 522 CA TYR A 39 1.195 -1.748 4.899 1.00 0.00 C ATOM 523 C TYR A 39 1.329 -0.279 4.492 1.00 0.00 C ATOM 524 O TYR A 39 1.996 0.045 3.510 1.00 0.00 O ATOM 525 CB TYR A 39 2.502 -2.267 5.530 1.00 0.00 C ATOM 526 CG TYR A 39 3.513 -1.188 5.871 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.225 -0.216 6.819 1.00 0.00 C ATOM 528 CD2 TYR A 39 4.751 -1.141 5.240 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.140 0.772 7.129 1.00 0.00 C ATOM 530 CE2 TYR A 39 5.672 -0.157 5.543 1.00 0.00 C ATOM 531 CZ TYR A 39 5.361 0.799 6.487 1.00 0.00 C ATOM 532 OH TYR A 39 6.275 1.781 6.793 1.00 0.00 O ATOM 0 H TYR A 39 1.049 -2.128 2.841 1.00 0.00 H new ATOM 0 HA TYR A 39 0.403 -1.823 5.644 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.257 -2.817 6.439 1.00 0.00 H new ATOM 0 HB3 TYR A 39 2.965 -2.976 4.843 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.270 -0.232 7.323 1.00 0.00 H new ATOM 0 HD2 TYR A 39 4.997 -1.887 4.499 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.900 1.520 7.871 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.629 -0.137 5.044 1.00 0.00 H new ATOM 0 HH TYR A 39 7.083 1.656 6.253 1.00 0.00 H new ATOM 542 N CYS A 40 0.690 0.609 5.247 1.00 0.00 N ATOM 543 CA CYS A 40 0.746 2.035 4.945 1.00 0.00 C ATOM 544 C CYS A 40 1.137 2.850 6.174 1.00 0.00 C ATOM 545 O CYS A 40 0.547 2.705 7.244 1.00 0.00 O ATOM 546 CB CYS A 40 -0.602 2.520 4.406 1.00 0.00 C ATOM 547 SG CYS A 40 -0.573 4.221 3.752 1.00 0.00 S ATOM 0 H CYS A 40 0.132 0.369 6.066 1.00 0.00 H new ATOM 0 HA CYS A 40 1.511 2.181 4.183 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.930 1.844 3.616 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.343 2.461 5.204 1.00 0.00 H new ATOM 552 N TYR A 41 2.128 3.718 6.002 1.00 0.00 N ATOM 553 CA TYR A 41 2.599 4.576 7.082 1.00 0.00 C ATOM 554 C TYR A 41 2.521 6.039 6.655 1.00 0.00 C ATOM 555 O TYR A 41 1.624 6.771 7.072 1.00 0.00 O ATOM 556 CB TYR A 41 4.038 4.214 7.471 1.00 0.00 C ATOM 557 CG TYR A 41 4.274 4.193 8.966 1.00 0.00 C ATOM 558 CD1 TYR A 41 3.804 5.219 9.775 1.00 0.00 C ATOM 559 CD2 TYR A 41 4.968 3.149 9.565 1.00 0.00 C ATOM 560 CE1 TYR A 41 4.019 5.206 11.140 1.00 0.00 C ATOM 561 CE2 TYR A 41 5.186 3.128 10.929 1.00 0.00 C ATOM 562 CZ TYR A 41 4.710 4.159 11.713 1.00 0.00 C ATOM 563 OH TYR A 41 4.926 4.142 13.072 1.00 0.00 O ATOM 0 H TYR A 41 2.623 3.846 5.119 1.00 0.00 H new ATOM 0 HA TYR A 41 1.960 4.424 7.952 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.281 3.235 7.059 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.720 4.931 7.014 1.00 0.00 H new ATOM 0 HD1 TYR A 41 3.262 6.040 9.330 1.00 0.00 H new ATOM 0 HD2 TYR A 41 5.343 2.341 8.954 1.00 0.00 H new ATOM 0 HE1 TYR A 41 3.648 6.012 11.755 1.00 0.00 H new ATOM 0 HE2 TYR A 41 5.726 2.309 11.380 1.00 0.00 H new ATOM 0 HH TYR A 41 5.427 3.335 13.314 1.00 0.00 H new ATOM 573 N ALA A 42 3.455 6.447 5.804 1.00 0.00 N ATOM 574 CA ALA A 42 3.485 7.809 5.297 1.00 0.00 C ATOM 575 C ALA A 42 2.807 7.870 3.927 1.00 0.00 C ATOM 576 O ALA A 42 1.870 7.118 3.662 1.00 0.00 O ATOM 577 CB ALA A 42 4.923 8.306 5.225 1.00 0.00 C ATOM 0 H ALA A 42 4.203 5.850 5.451 1.00 0.00 H new ATOM 0 HA ALA A 42 2.936 8.461 5.976 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.936 9.327 4.844 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.366 8.284 6.221 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.497 7.663 4.558 1.00 0.00 H new ATOM 583 N TRP A 43 3.287 8.751 3.057 1.00 0.00 N ATOM 584 CA TRP A 43 2.719 8.877 1.716 1.00 0.00 C ATOM 585 C TRP A 43 3.233 7.759 0.811 1.00 0.00 C ATOM 586 O TRP A 43 3.980 8.005 -0.137 1.00 0.00 O ATOM 587 CB TRP A 43 3.037 10.249 1.105 1.00 0.00 C ATOM 588 CG TRP A 43 4.383 10.791 1.479 1.00 0.00 C ATOM 589 CD1 TRP A 43 5.546 10.089 1.588 1.00 0.00 C ATOM 590 CD2 TRP A 43 4.703 12.151 1.796 1.00 0.00 C ATOM 591 NE1 TRP A 43 6.571 10.926 1.958 1.00 0.00 N ATOM 592 CE2 TRP A 43 6.079 12.199 2.089 1.00 0.00 C ATOM 593 CE3 TRP A 43 3.960 13.333 1.859 1.00 0.00 C ATOM 594 CZ2 TRP A 43 6.725 13.382 2.439 1.00 0.00 C ATOM 595 CZ3 TRP A 43 4.603 14.506 2.206 1.00 0.00 C ATOM 596 CH2 TRP A 43 5.973 14.523 2.492 1.00 0.00 C ATOM 0 H TRP A 43 4.062 9.385 3.252 1.00 0.00 H new ATOM 0 HA TRP A 43 1.636 8.789 1.801 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.977 10.173 0.019 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.272 10.960 1.418 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.647 9.029 1.409 1.00 0.00 H new ATOM 0 HE1 TRP A 43 7.540 10.646 2.110 1.00 0.00 H new ATOM 0 HE3 TRP A 43 2.902 13.330 1.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 7.782 13.398 2.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 4.039 15.425 2.257 1.00 0.00 H new ATOM 0 HH2 TRP A 43 6.446 15.456 2.760 1.00 0.00 H new ATOM 607 N THR A 44 2.825 6.528 1.115 1.00 0.00 N ATOM 608 CA THR A 44 3.238 5.362 0.337 1.00 0.00 C ATOM 609 C THR A 44 2.547 4.100 0.851 1.00 0.00 C ATOM 610 O THR A 44 2.104 4.051 1.999 1.00 0.00 O ATOM 611 CB THR A 44 4.755 5.187 0.405 1.00 0.00 C ATOM 612 OG1 THR A 44 5.147 3.959 -0.183 1.00 0.00 O ATOM 613 CG2 THR A 44 5.295 5.212 1.818 1.00 0.00 C ATOM 0 H THR A 44 2.207 6.312 1.897 1.00 0.00 H new ATOM 0 HA THR A 44 2.945 5.524 -0.700 1.00 0.00 H new ATOM 0 HB THR A 44 5.168 6.035 -0.142 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.111 3.830 -0.060 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.377 5.083 1.796 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.053 6.168 2.283 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.845 4.404 2.394 1.00 0.00 H new ATOM 621 N CYS A 45 2.448 3.084 -0.004 1.00 0.00 N ATOM 622 CA CYS A 45 1.798 1.832 0.375 1.00 0.00 C ATOM 623 C CYS A 45 2.747 0.642 0.258 1.00 0.00 C ATOM 624 O CYS A 45 3.696 0.657 -0.525 1.00 0.00 O ATOM 625 CB CYS A 45 0.563 1.593 -0.496 1.00 0.00 C ATOM 626 SG CYS A 45 -0.966 1.274 0.443 1.00 0.00 S ATOM 0 H CYS A 45 2.807 3.103 -0.958 1.00 0.00 H new ATOM 0 HA CYS A 45 1.499 1.923 1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.409 2.463 -1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.755 0.745 -1.154 1.00 0.00 H new ATOM 631 N TYR A 46 2.459 -0.391 1.041 1.00 0.00 N ATOM 632 CA TYR A 46 3.248 -1.618 1.048 1.00 0.00 C ATOM 633 C TYR A 46 2.389 -2.781 0.564 1.00 0.00 C ATOM 634 O TYR A 46 1.161 -2.694 0.571 1.00 0.00 O ATOM 635 CB TYR A 46 3.759 -1.898 2.460 1.00 0.00 C ATOM 636 CG TYR A 46 4.386 -3.262 2.626 1.00 0.00 C ATOM 637 CD1 TYR A 46 3.606 -4.381 2.885 1.00 0.00 C ATOM 638 CD2 TYR A 46 5.756 -3.425 2.531 1.00 0.00 C ATOM 639 CE1 TYR A 46 4.178 -5.627 3.041 1.00 0.00 C ATOM 640 CE2 TYR A 46 6.337 -4.664 2.687 1.00 0.00 C ATOM 641 CZ TYR A 46 5.545 -5.763 2.941 1.00 0.00 C ATOM 642 OH TYR A 46 6.124 -7.002 3.097 1.00 0.00 O ATOM 0 H TYR A 46 1.672 -0.402 1.689 1.00 0.00 H new ATOM 0 HA TYR A 46 4.102 -1.502 0.380 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.492 -1.137 2.728 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.930 -1.803 3.161 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.534 -4.275 2.966 1.00 0.00 H new ATOM 0 HD2 TYR A 46 6.380 -2.567 2.331 1.00 0.00 H new ATOM 0 HE1 TYR A 46 3.559 -6.489 3.240 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.409 -4.774 2.611 1.00 0.00 H new ATOM 0 HH TYR A 46 7.096 -6.924 2.996 1.00 0.00 H new ATOM 652 N CYS A 47 3.028 -3.865 0.143 1.00 0.00 N ATOM 653 CA CYS A 47 2.294 -5.026 -0.343 1.00 0.00 C ATOM 654 C CYS A 47 3.070 -6.318 -0.098 1.00 0.00 C ATOM 655 O CYS A 47 4.227 -6.290 0.319 1.00 0.00 O ATOM 656 CB CYS A 47 1.999 -4.864 -1.836 1.00 0.00 C ATOM 657 SG CYS A 47 0.469 -5.685 -2.387 1.00 0.00 S ATOM 0 H CYS A 47 4.043 -3.965 0.128 1.00 0.00 H new ATOM 0 HA CYS A 47 1.356 -5.091 0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.932 -3.801 -2.069 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.838 -5.263 -2.406 1.00 0.00 H new ATOM 662 N GLU A 48 2.419 -7.447 -0.359 1.00 0.00 N ATOM 663 CA GLU A 48 3.041 -8.753 -0.171 1.00 0.00 C ATOM 664 C GLU A 48 2.787 -9.650 -1.379 1.00 0.00 C ATOM 665 O GLU A 48 1.743 -9.555 -2.026 1.00 0.00 O ATOM 666 CB GLU A 48 2.505 -9.420 1.097 1.00 0.00 C ATOM 667 CG GLU A 48 3.296 -10.648 1.519 1.00 0.00 C ATOM 668 CD GLU A 48 2.730 -11.307 2.762 1.00 0.00 C ATOM 669 OE1 GLU A 48 1.594 -11.821 2.697 1.00 0.00 O ATOM 670 OE2 GLU A 48 3.424 -11.311 3.800 1.00 0.00 O ATOM 0 H GLU A 48 1.459 -7.484 -0.702 1.00 0.00 H new ATOM 0 HA GLU A 48 4.116 -8.606 -0.067 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.514 -8.695 1.911 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.465 -9.705 0.936 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.304 -11.369 0.702 1.00 0.00 H new ATOM 0 HG3 GLU A 48 4.332 -10.363 1.703 1.00 0.00 H new ATOM 677 N HIS A 49 3.747 -10.520 -1.681 1.00 0.00 N ATOM 678 CA HIS A 49 3.629 -11.436 -2.814 1.00 0.00 C ATOM 679 C HIS A 49 3.677 -10.680 -4.140 1.00 0.00 C ATOM 680 O HIS A 49 3.070 -11.096 -5.126 1.00 0.00 O ATOM 681 CB HIS A 49 2.330 -12.244 -2.715 1.00 0.00 C ATOM 682 CG HIS A 49 2.543 -13.673 -2.322 1.00 0.00 C ATOM 683 ND1 HIS A 49 3.297 -14.218 -1.338 1.00 0.00 N flip ATOM 684 CD2 HIS A 49 1.942 -14.731 -2.973 1.00 0.00 C flip ATOM 685 CE1 HIS A 49 3.138 -15.581 -1.412 1.00 0.00 C flip ATOM 686 NE2 HIS A 49 2.317 -15.864 -2.405 1.00 0.00 N flip ATOM 0 H HIS A 49 4.617 -10.611 -1.156 1.00 0.00 H new ATOM 0 HA HIS A 49 4.476 -12.121 -2.781 1.00 0.00 H new ATOM 0 HB2 HIS A 49 1.671 -11.770 -1.987 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.818 -12.213 -3.677 1.00 0.00 H new ATOM 0 HD1 HIS A 49 3.875 -13.712 -0.667 1.00 0.00 H new ATOM 0 HD2 HIS A 49 1.271 -14.646 -3.815 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.609 -16.304 -0.762 1.00 0.00 H new ATOM 695 N VAL A 50 4.405 -9.567 -4.157 1.00 0.00 N ATOM 696 CA VAL A 50 4.530 -8.753 -5.365 1.00 0.00 C ATOM 697 C VAL A 50 5.981 -8.657 -5.824 1.00 0.00 C ATOM 698 O VAL A 50 6.257 -8.393 -6.994 1.00 0.00 O ATOM 699 CB VAL A 50 3.979 -7.323 -5.164 1.00 0.00 C ATOM 700 CG1 VAL A 50 3.160 -6.893 -6.370 1.00 0.00 C ATOM 701 CG2 VAL A 50 3.151 -7.226 -3.890 1.00 0.00 C ATOM 0 H VAL A 50 4.917 -9.208 -3.351 1.00 0.00 H new ATOM 0 HA VAL A 50 3.936 -9.256 -6.129 1.00 0.00 H new ATOM 0 HB VAL A 50 4.828 -6.647 -5.063 1.00 0.00 H new ATOM 0 HG11 VAL A 50 2.780 -5.884 -6.211 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.788 -6.908 -7.261 1.00 0.00 H new ATOM 0 HG13 VAL A 50 2.323 -7.579 -6.505 1.00 0.00 H new ATOM 0 HG21 VAL A 50 2.777 -6.209 -3.776 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.310 -7.917 -3.949 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.772 -7.483 -3.032 1.00 0.00 H new ATOM 711 N ALA A 51 6.905 -8.863 -4.895 1.00 0.00 N ATOM 712 CA ALA A 51 8.330 -8.792 -5.203 1.00 0.00 C ATOM 713 C ALA A 51 8.731 -9.861 -6.210 1.00 0.00 C ATOM 714 O ALA A 51 8.979 -9.566 -7.379 1.00 0.00 O ATOM 715 CB ALA A 51 9.156 -8.929 -3.933 1.00 0.00 C ATOM 0 H ALA A 51 6.695 -9.081 -3.921 1.00 0.00 H new ATOM 0 HA ALA A 51 8.527 -7.817 -5.649 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.216 -8.874 -4.181 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.902 -8.123 -3.245 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.943 -9.889 -3.462 1.00 0.00 H new ATOM 721 N GLU A 52 8.792 -11.103 -5.749 1.00 0.00 N ATOM 722 CA GLU A 52 9.165 -12.223 -6.609 1.00 0.00 C ATOM 723 C GLU A 52 7.959 -12.756 -7.383 1.00 0.00 C ATOM 724 O GLU A 52 7.902 -13.937 -7.723 1.00 0.00 O ATOM 725 CB GLU A 52 9.794 -13.344 -5.779 1.00 0.00 C ATOM 726 CG GLU A 52 11.313 -13.318 -5.776 1.00 0.00 C ATOM 727 CD GLU A 52 11.918 -14.601 -5.241 1.00 0.00 C ATOM 728 OE1 GLU A 52 11.843 -15.631 -5.943 1.00 0.00 O ATOM 729 OE2 GLU A 52 12.466 -14.575 -4.118 1.00 0.00 O ATOM 0 H GLU A 52 8.588 -11.363 -4.784 1.00 0.00 H new ATOM 0 HA GLU A 52 9.896 -11.860 -7.331 1.00 0.00 H new ATOM 0 HB2 GLU A 52 9.435 -13.270 -4.752 1.00 0.00 H new ATOM 0 HB3 GLU A 52 9.456 -14.305 -6.166 1.00 0.00 H new ATOM 0 HG2 GLU A 52 11.672 -13.147 -6.791 1.00 0.00 H new ATOM 0 HG3 GLU A 52 11.657 -12.479 -5.171 1.00 0.00 H new ATOM 736 N GLY A 53 7.004 -11.877 -7.660 1.00 0.00 N ATOM 737 CA GLY A 53 5.818 -12.274 -8.396 1.00 0.00 C ATOM 738 C GLY A 53 5.475 -11.298 -9.505 1.00 0.00 C ATOM 739 O GLY A 53 6.006 -11.394 -10.612 1.00 0.00 O ATOM 0 H GLY A 53 7.029 -10.894 -7.388 1.00 0.00 H new ATOM 0 HA2 GLY A 53 5.973 -13.265 -8.822 1.00 0.00 H new ATOM 0 HA3 GLY A 53 4.975 -12.350 -7.709 1.00 0.00 H new ATOM 743 N THR A 54 4.587 -10.355 -9.208 1.00 0.00 N ATOM 744 CA THR A 54 4.175 -9.354 -10.186 1.00 0.00 C ATOM 745 C THR A 54 5.116 -8.153 -10.167 1.00 0.00 C ATOM 746 O THR A 54 6.120 -8.151 -9.454 1.00 0.00 O ATOM 747 CB THR A 54 2.743 -8.897 -9.904 1.00 0.00 C ATOM 748 OG1 THR A 54 2.034 -9.888 -9.181 1.00 0.00 O ATOM 749 CG2 THR A 54 1.953 -8.591 -11.157 1.00 0.00 C ATOM 0 H THR A 54 4.138 -10.263 -8.297 1.00 0.00 H new ATOM 0 HA THR A 54 4.217 -9.810 -11.175 1.00 0.00 H new ATOM 0 HB THR A 54 2.843 -7.979 -9.325 1.00 0.00 H new ATOM 0 HG1 THR A 54 1.098 -9.615 -9.084 1.00 0.00 H new ATOM 0 HG21 THR A 54 0.947 -8.273 -10.884 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.447 -7.794 -11.713 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.895 -9.485 -11.778 1.00 0.00 H new ATOM 757 N VAL A 55 4.784 -7.134 -10.952 1.00 0.00 N ATOM 758 CA VAL A 55 5.597 -5.925 -11.021 1.00 0.00 C ATOM 759 C VAL A 55 4.903 -4.760 -10.324 1.00 0.00 C ATOM 760 O VAL A 55 3.704 -4.544 -10.500 1.00 0.00 O ATOM 761 CB VAL A 55 5.898 -5.532 -12.479 1.00 0.00 C ATOM 762 CG1 VAL A 55 6.964 -6.443 -13.070 1.00 0.00 C ATOM 763 CG2 VAL A 55 4.630 -5.571 -13.319 1.00 0.00 C ATOM 0 H VAL A 55 3.957 -7.121 -11.550 1.00 0.00 H new ATOM 0 HA VAL A 55 6.536 -6.144 -10.513 1.00 0.00 H new ATOM 0 HB VAL A 55 6.279 -4.511 -12.486 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.163 -6.149 -14.101 1.00 0.00 H new ATOM 0 HG12 VAL A 55 7.880 -6.358 -12.485 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.614 -7.475 -13.048 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.865 -5.290 -14.346 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.215 -6.579 -13.305 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.901 -4.872 -12.909 1.00 0.00 H new ATOM 773 N LEU A 56 5.664 -4.013 -9.531 1.00 0.00 N ATOM 774 CA LEU A 56 5.121 -2.869 -8.805 1.00 0.00 C ATOM 775 C LEU A 56 6.010 -1.642 -8.979 1.00 0.00 C ATOM 776 O LEU A 56 6.580 -1.130 -8.014 1.00 0.00 O ATOM 777 CB LEU A 56 4.965 -3.200 -7.315 1.00 0.00 C ATOM 778 CG LEU A 56 6.075 -4.063 -6.703 1.00 0.00 C ATOM 779 CD1 LEU A 56 5.996 -5.492 -7.218 1.00 0.00 C ATOM 780 CD2 LEU A 56 7.445 -3.466 -6.988 1.00 0.00 C ATOM 0 H LEU A 56 6.658 -4.179 -9.374 1.00 0.00 H new ATOM 0 HA LEU A 56 4.138 -2.644 -9.219 1.00 0.00 H new ATOM 0 HB2 LEU A 56 4.910 -2.265 -6.758 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.013 -3.712 -7.174 1.00 0.00 H new ATOM 0 HG LEU A 56 5.929 -4.081 -5.623 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.793 -6.085 -6.770 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.030 -5.922 -6.952 1.00 0.00 H new ATOM 0 HD13 LEU A 56 6.107 -5.495 -8.302 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.216 -4.096 -6.544 1.00 0.00 H new ATOM 0 HD22 LEU A 56 7.600 -3.408 -8.065 1.00 0.00 H new ATOM 0 HD23 LEU A 56 7.502 -2.466 -6.559 1.00 0.00 H new ATOM 792 N TRP A 57 6.128 -1.174 -10.217 1.00 0.00 N ATOM 793 CA TRP A 57 6.952 -0.010 -10.514 1.00 0.00 C ATOM 794 C TRP A 57 6.225 1.290 -10.180 1.00 0.00 C ATOM 795 O TRP A 57 6.860 2.324 -9.971 1.00 0.00 O ATOM 796 CB TRP A 57 7.372 -0.016 -11.986 1.00 0.00 C ATOM 797 CG TRP A 57 8.732 -0.606 -12.205 1.00 0.00 C ATOM 798 CD1 TRP A 57 9.089 -1.517 -13.156 1.00 0.00 C ATOM 799 CD2 TRP A 57 9.916 -0.328 -11.449 1.00 0.00 C ATOM 800 NE1 TRP A 57 10.425 -1.823 -13.038 1.00 0.00 N ATOM 801 CE2 TRP A 57 10.954 -1.106 -11.996 1.00 0.00 C ATOM 802 CE3 TRP A 57 10.200 0.503 -10.362 1.00 0.00 C ATOM 803 CZ2 TRP A 57 12.252 -1.076 -11.493 1.00 0.00 C ATOM 804 CZ3 TRP A 57 11.488 0.531 -9.862 1.00 0.00 C ATOM 805 CH2 TRP A 57 12.500 -0.254 -10.427 1.00 0.00 C ATOM 0 H TRP A 57 5.664 -1.582 -11.029 1.00 0.00 H new ATOM 0 HA TRP A 57 7.843 -0.066 -9.888 1.00 0.00 H new ATOM 0 HB2 TRP A 57 6.640 -0.580 -12.565 1.00 0.00 H new ATOM 0 HB3 TRP A 57 7.360 1.006 -12.366 1.00 0.00 H new ATOM 0 HD1 TRP A 57 8.421 -1.936 -13.893 1.00 0.00 H new ATOM 0 HE1 TRP A 57 10.938 -2.477 -13.629 1.00 0.00 H new ATOM 0 HE3 TRP A 57 9.426 1.113 -9.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 13.035 -1.679 -11.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 11.718 1.169 -9.021 1.00 0.00 H new ATOM 0 HH2 TRP A 57 13.497 -0.210 -10.013 1.00 0.00 H new ATOM 816 N GLY A 58 4.896 1.240 -10.128 1.00 0.00 N ATOM 817 CA GLY A 58 4.133 2.433 -9.813 1.00 0.00 C ATOM 818 C GLY A 58 2.643 2.272 -10.047 1.00 0.00 C ATOM 819 O GLY A 58 2.206 2.025 -11.171 1.00 0.00 O ATOM 0 H GLY A 58 4.339 0.402 -10.297 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.303 2.700 -8.770 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.501 3.262 -10.418 1.00 0.00 H new ATOM 823 N ASP A 59 1.864 2.430 -8.983 1.00 0.00 N ATOM 824 CA ASP A 59 0.411 2.321 -9.067 1.00 0.00 C ATOM 825 C ASP A 59 -0.206 3.709 -9.264 1.00 0.00 C ATOM 826 O ASP A 59 0.393 4.565 -9.913 1.00 0.00 O ATOM 827 CB ASP A 59 -0.138 1.654 -7.802 1.00 0.00 C ATOM 828 CG ASP A 59 -1.366 0.809 -8.081 1.00 0.00 C ATOM 829 OD1 ASP A 59 -1.229 -0.228 -8.765 1.00 0.00 O ATOM 830 OD2 ASP A 59 -2.462 1.183 -7.616 1.00 0.00 O ATOM 0 H ASP A 59 2.216 2.635 -8.048 1.00 0.00 H new ATOM 0 HA ASP A 59 0.145 1.702 -9.924 1.00 0.00 H new ATOM 0 HB2 ASP A 59 0.637 1.029 -7.359 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -0.387 2.421 -7.069 1.00 0.00 H new ATOM 835 N SER A 60 -1.392 3.941 -8.704 1.00 0.00 N ATOM 836 CA SER A 60 -2.042 5.240 -8.834 1.00 0.00 C ATOM 837 C SER A 60 -1.388 6.265 -7.907 1.00 0.00 C ATOM 838 O SER A 60 -1.517 7.471 -8.114 1.00 0.00 O ATOM 839 CB SER A 60 -3.536 5.127 -8.526 1.00 0.00 C ATOM 840 OG SER A 60 -3.979 3.783 -8.620 1.00 0.00 O ATOM 0 H SER A 60 -1.916 3.254 -8.162 1.00 0.00 H new ATOM 0 HA SER A 60 -1.923 5.578 -9.864 1.00 0.00 H new ATOM 0 HB2 SER A 60 -3.733 5.508 -7.524 1.00 0.00 H new ATOM 0 HB3 SER A 60 -4.101 5.748 -9.221 1.00 0.00 H new ATOM 0 HG SER A 60 -4.937 3.739 -8.417 1.00 0.00 H new ATOM 846 N GLY A 61 -0.679 5.775 -6.891 1.00 0.00 N ATOM 847 CA GLY A 61 -0.008 6.660 -5.956 1.00 0.00 C ATOM 848 C GLY A 61 1.411 6.995 -6.384 1.00 0.00 C ATOM 849 O GLY A 61 2.050 7.867 -5.796 1.00 0.00 O ATOM 0 H GLY A 61 -0.558 4.780 -6.700 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -0.581 7.582 -5.859 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.014 6.193 -4.971 1.00 0.00 H new ATOM 853 N THR A 62 1.907 6.301 -7.409 1.00 0.00 N ATOM 854 CA THR A 62 3.259 6.536 -7.902 1.00 0.00 C ATOM 855 C THR A 62 3.419 7.970 -8.395 1.00 0.00 C ATOM 856 O THR A 62 2.484 8.769 -8.326 1.00 0.00 O ATOM 857 CB THR A 62 3.600 5.556 -9.027 1.00 0.00 C ATOM 858 OG1 THR A 62 4.968 5.664 -9.384 1.00 0.00 O ATOM 859 CG2 THR A 62 2.780 5.769 -10.281 1.00 0.00 C ATOM 0 H THR A 62 1.394 5.576 -7.910 1.00 0.00 H new ATOM 0 HA THR A 62 3.949 6.376 -7.073 1.00 0.00 H new ATOM 0 HB THR A 62 3.369 4.568 -8.629 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.078 5.439 -10.332 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.074 5.040 -11.036 1.00 0.00 H new ATOM 0 HG22 THR A 62 1.722 5.645 -10.049 1.00 0.00 H new ATOM 0 HG23 THR A 62 2.952 6.776 -10.662 1.00 0.00 H new ATOM 867 N GLY A 63 4.611 8.291 -8.885 1.00 0.00 N ATOM 868 CA GLY A 63 4.879 9.629 -9.375 1.00 0.00 C ATOM 869 C GLY A 63 5.793 10.403 -8.446 1.00 0.00 C ATOM 870 O GLY A 63 7.015 10.327 -8.572 1.00 0.00 O ATOM 0 H GLY A 63 5.398 7.646 -8.951 1.00 0.00 H new ATOM 0 HA2 GLY A 63 5.334 9.568 -10.363 1.00 0.00 H new ATOM 0 HA3 GLY A 63 3.939 10.168 -9.490 1.00 0.00 H new ATOM 874 N PRO A 64 5.228 11.159 -7.489 1.00 0.00 N ATOM 875 CA PRO A 64 6.015 11.938 -6.536 1.00 0.00 C ATOM 876 C PRO A 64 6.572 11.073 -5.410 1.00 0.00 C ATOM 877 O PRO A 64 7.743 11.188 -5.047 1.00 0.00 O ATOM 878 CB PRO A 64 5.001 12.941 -5.991 1.00 0.00 C ATOM 879 CG PRO A 64 3.691 12.234 -6.071 1.00 0.00 C ATOM 880 CD PRO A 64 3.777 11.307 -7.259 1.00 0.00 C ATOM 0 HA PRO A 64 6.888 12.400 -6.997 1.00 0.00 H new ATOM 0 HB2 PRO A 64 5.236 13.225 -4.965 1.00 0.00 H new ATOM 0 HB3 PRO A 64 4.993 13.857 -6.581 1.00 0.00 H new ATOM 0 HG2 PRO A 64 3.495 11.675 -5.156 1.00 0.00 H new ATOM 0 HG3 PRO A 64 2.873 12.945 -6.192 1.00 0.00 H new ATOM 0 HD2 PRO A 64 3.305 10.347 -7.051 1.00 0.00 H new ATOM 0 HD3 PRO A 64 3.275 11.727 -8.131 1.00 0.00 H new ATOM 888 N CYS A 65 5.725 10.204 -4.864 1.00 0.00 N ATOM 889 CA CYS A 65 6.126 9.311 -3.779 1.00 0.00 C ATOM 890 C CYS A 65 6.878 10.073 -2.690 1.00 0.00 C ATOM 891 O CYS A 65 6.926 11.303 -2.700 1.00 0.00 O ATOM 892 CB CYS A 65 7.004 8.182 -4.317 1.00 0.00 C ATOM 893 SG CYS A 65 6.172 7.084 -5.508 1.00 0.00 S ATOM 0 H CYS A 65 4.753 10.099 -5.156 1.00 0.00 H new ATOM 0 HA CYS A 65 5.221 8.887 -3.344 1.00 0.00 H new ATOM 0 HB2 CYS A 65 7.882 8.617 -4.794 1.00 0.00 H new ATOM 0 HB3 CYS A 65 7.361 7.584 -3.478 1.00 0.00 H new ATOM 898 N ARG A 66 7.469 9.334 -1.756 1.00 0.00 N ATOM 899 CA ARG A 66 8.223 9.942 -0.665 1.00 0.00 C ATOM 900 C ARG A 66 9.321 10.854 -1.206 1.00 0.00 C ATOM 901 O ARG A 66 9.308 12.063 -0.972 1.00 0.00 O ATOM 902 CB ARG A 66 8.841 8.862 0.224 1.00 0.00 C ATOM 903 CG ARG A 66 7.817 8.023 0.970 1.00 0.00 C ATOM 904 CD ARG A 66 8.415 6.707 1.438 1.00 0.00 C ATOM 905 NE ARG A 66 9.094 6.840 2.726 1.00 0.00 N ATOM 906 CZ ARG A 66 9.987 5.967 3.187 1.00 0.00 C ATOM 907 NH1 ARG A 66 10.310 4.896 2.471 1.00 0.00 N ATOM 908 NH2 ARG A 66 10.558 6.165 4.368 1.00 0.00 N ATOM 0 H ARG A 66 7.440 8.315 -1.733 1.00 0.00 H new ATOM 0 HA ARG A 66 7.532 10.541 -0.072 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.456 8.206 -0.392 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.505 9.336 0.947 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.443 8.581 1.829 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.963 7.826 0.322 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.626 5.959 1.520 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.122 6.344 0.692 1.00 0.00 H new ATOM 0 HE ARG A 66 8.870 7.649 3.305 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.873 4.739 1.563 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.995 4.231 2.829 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.313 6.986 4.922 1.00 0.00 H new ATOM 0 HH22 ARG A 66 11.242 5.497 4.722 1.00 0.00 H new ATOM 922 N SER A 67 10.268 10.265 -1.929 1.00 0.00 N ATOM 923 CA SER A 67 11.374 11.022 -2.504 1.00 0.00 C ATOM 924 C SER A 67 11.345 10.953 -4.028 1.00 0.00 C ATOM 925 O SER A 67 12.118 11.697 -4.667 1.00 0.00 O ATOM 926 CB SER A 67 12.710 10.489 -1.983 1.00 0.00 C ATOM 927 OG SER A 67 13.160 11.239 -0.868 1.00 0.00 O ATOM 928 OXT SER A 67 10.550 10.155 -4.568 1.00 0.00 O ATOM 0 H SER A 67 10.292 9.265 -2.131 1.00 0.00 H new ATOM 0 HA SER A 67 11.265 12.064 -2.203 1.00 0.00 H new ATOM 0 HB2 SER A 67 12.602 9.442 -1.701 1.00 0.00 H new ATOM 0 HB3 SER A 67 13.456 10.530 -2.777 1.00 0.00 H new ATOM 0 HG SER A 67 14.015 10.877 -0.553 1.00 0.00 H new TER 934 SER A 67