USER MOD reduce.3.24.130724 H: found=0, std=0, add=436, rem=0, adj=18 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 22 ASN :FLIP amide:sc= -0.612 F(o=-2.2,f=-0.43) USER MOD Set 1.2: A 60 SER OG : rot -101:sc= 0.182 USER MOD Set 2.1: A 1 ARG N :NH3+ -170:sc= 0.192 (180deg=0) USER MOD Set 2.2: A 49 HIS : no HD1:sc= 0.157 K(o=0.35,f=-0.43) USER MOD Single : A 4 TYR OH : rot 36:sc= -0.805 USER MOD Single : A 8 SER OG : rot 180:sc= 0.449 USER MOD Single : A 9 ASN : amide:sc=-0.00229 K(o=-0.0023,f=-1.3!) USER MOD Single : A 12 LYS NZ :NH3+ -118:sc= -3.65 (180deg=-8.12!) USER MOD Single : A 16 SER OG : rot -53:sc= 0.417 USER MOD Single : A 21 ASN : amide:sc= -0.475 X(o=-0.47,f=0) USER MOD Single : A 24 THR OG1 : rot -91:sc= 0.103 USER MOD Single : A 26 ASN : amide:sc= -0.021 K(o=-0.021,f=-0.84) USER MOD Single : A 27 HIS : no HD1:sc=-0.00157 X(o=-0.0016,f=-0.053) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -141:sc= -0.0693 (180deg=-0.513) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot -164:sc= 0.307 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 111:sc= -2.49! USER MOD Single : A 46 TYR OH : rot 150:sc= -0.0254 USER MOD Single : A 54 THR OG1 : rot 165:sc= -3.9 USER MOD Single : A 62 THR OG1 : rot 178:sc= -0.787! USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.058 -13.464 -3.728 1.00 0.00 N ATOM 2 CA ARG A 1 7.968 -12.310 -3.504 1.00 0.00 C ATOM 3 C ARG A 1 7.450 -11.412 -2.382 1.00 0.00 C ATOM 4 O ARG A 1 6.554 -11.796 -1.630 1.00 0.00 O ATOM 5 CB ARG A 1 8.083 -11.520 -4.813 1.00 0.00 C ATOM 6 CG ARG A 1 9.438 -11.657 -5.496 1.00 0.00 C ATOM 7 CD ARG A 1 10.588 -11.374 -4.539 1.00 0.00 C ATOM 8 NE ARG A 1 11.476 -10.330 -5.045 1.00 0.00 N ATOM 9 CZ ARG A 1 12.415 -10.536 -5.966 1.00 0.00 C ATOM 10 NH1 ARG A 1 12.595 -11.746 -6.481 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.177 -9.530 -6.373 1.00 0.00 N ATOM 0 H1 ARG A 1 7.512 -14.144 -4.370 1.00 0.00 H new ATOM 0 H2 ARG A 1 6.855 -13.928 -2.819 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.169 -13.128 -4.151 1.00 0.00 H new ATOM 0 HA ARG A 1 8.949 -12.676 -3.202 1.00 0.00 H new ATOM 0 HB2 ARG A 1 7.305 -11.856 -5.499 1.00 0.00 H new ATOM 0 HB3 ARG A 1 7.894 -10.466 -4.608 1.00 0.00 H new ATOM 0 HG2 ARG A 1 9.541 -12.664 -5.899 1.00 0.00 H new ATOM 0 HG3 ARG A 1 9.490 -10.969 -6.340 1.00 0.00 H new ATOM 0 HD2 ARG A 1 10.188 -11.072 -3.571 1.00 0.00 H new ATOM 0 HD3 ARG A 1 11.159 -12.289 -4.377 1.00 0.00 H new ATOM 0 HE ARG A 1 11.370 -9.387 -4.670 1.00 0.00 H new ATOM 0 HH11 ARG A 1 12.012 -12.524 -6.171 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.316 -11.898 -7.186 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.044 -8.598 -5.980 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.896 -9.688 -7.079 1.00 0.00 H new ATOM 27 N ASP A 2 8.020 -10.216 -2.275 1.00 0.00 N ATOM 28 CA ASP A 2 7.616 -9.262 -1.247 1.00 0.00 C ATOM 29 C ASP A 2 7.195 -7.940 -1.879 1.00 0.00 C ATOM 30 O ASP A 2 7.377 -7.729 -3.077 1.00 0.00 O ATOM 31 CB ASP A 2 8.760 -9.025 -0.259 1.00 0.00 C ATOM 32 CG ASP A 2 8.673 -9.928 0.955 1.00 0.00 C ATOM 33 OD1 ASP A 2 8.492 -11.150 0.775 1.00 0.00 O ATOM 34 OD2 ASP A 2 8.784 -9.412 2.087 1.00 0.00 O ATOM 0 H ASP A 2 8.764 -9.884 -2.888 1.00 0.00 H new ATOM 0 HA ASP A 2 6.765 -9.681 -0.709 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.712 -9.190 -0.764 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.747 -7.984 0.064 1.00 0.00 H new ATOM 39 N GLY A 3 6.635 -7.050 -1.068 1.00 0.00 N ATOM 40 CA GLY A 3 6.205 -5.761 -1.572 1.00 0.00 C ATOM 41 C GLY A 3 6.837 -4.609 -0.821 1.00 0.00 C ATOM 42 O GLY A 3 6.174 -3.620 -0.513 1.00 0.00 O ATOM 0 H GLY A 3 6.472 -7.198 -0.072 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.458 -5.684 -2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.120 -5.688 -1.498 1.00 0.00 H new ATOM 46 N TYR A 4 8.128 -4.736 -0.530 1.00 0.00 N ATOM 47 CA TYR A 4 8.855 -3.696 0.183 1.00 0.00 C ATOM 48 C TYR A 4 10.077 -3.206 -0.608 1.00 0.00 C ATOM 49 O TYR A 4 10.996 -2.633 -0.024 1.00 0.00 O ATOM 50 CB TYR A 4 9.317 -4.216 1.549 1.00 0.00 C ATOM 51 CG TYR A 4 8.385 -3.884 2.693 1.00 0.00 C ATOM 52 CD1 TYR A 4 8.472 -2.667 3.359 1.00 0.00 C ATOM 53 CD2 TYR A 4 7.424 -4.795 3.115 1.00 0.00 C ATOM 54 CE1 TYR A 4 7.628 -2.368 4.414 1.00 0.00 C ATOM 55 CE2 TYR A 4 6.577 -4.502 4.166 1.00 0.00 C ATOM 56 CZ TYR A 4 6.683 -3.289 4.811 1.00 0.00 C ATOM 57 OH TYR A 4 5.844 -2.999 5.862 1.00 0.00 O ATOM 0 H TYR A 4 8.691 -5.550 -0.778 1.00 0.00 H new ATOM 0 HA TYR A 4 8.172 -2.856 0.313 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.431 -5.299 1.492 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.302 -3.803 1.767 1.00 0.00 H new ATOM 0 HD1 TYR A 4 9.210 -1.943 3.048 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.338 -5.747 2.613 1.00 0.00 H new ATOM 0 HE1 TYR A 4 7.709 -1.419 4.923 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.835 -5.221 4.481 1.00 0.00 H new ATOM 0 HH TYR A 4 5.621 -2.045 5.849 1.00 0.00 H new ATOM 67 N PRO A 5 10.116 -3.404 -1.947 1.00 0.00 N ATOM 68 CA PRO A 5 11.245 -2.952 -2.765 1.00 0.00 C ATOM 69 C PRO A 5 11.182 -1.457 -3.054 1.00 0.00 C ATOM 70 O PRO A 5 12.152 -0.864 -3.527 1.00 0.00 O ATOM 71 CB PRO A 5 11.070 -3.747 -4.054 1.00 0.00 C ATOM 72 CG PRO A 5 9.596 -3.900 -4.182 1.00 0.00 C ATOM 73 CD PRO A 5 9.081 -4.063 -2.775 1.00 0.00 C ATOM 0 HA PRO A 5 12.204 -3.108 -2.271 1.00 0.00 H new ATOM 0 HB2 PRO A 5 11.493 -3.220 -4.909 1.00 0.00 H new ATOM 0 HB3 PRO A 5 11.569 -4.715 -3.998 1.00 0.00 H new ATOM 0 HG2 PRO A 5 9.152 -3.029 -4.663 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.344 -4.766 -4.794 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.106 -3.592 -2.648 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.965 -5.114 -2.510 1.00 0.00 H new ATOM 81 N LEU A 6 10.027 -0.854 -2.767 1.00 0.00 N ATOM 82 CA LEU A 6 9.812 0.574 -2.992 1.00 0.00 C ATOM 83 C LEU A 6 10.404 1.018 -4.329 1.00 0.00 C ATOM 84 O LEU A 6 11.431 1.694 -4.370 1.00 0.00 O ATOM 85 CB LEU A 6 10.400 1.400 -1.837 1.00 0.00 C ATOM 86 CG LEU A 6 11.911 1.253 -1.613 1.00 0.00 C ATOM 87 CD1 LEU A 6 12.477 2.498 -0.946 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.211 0.019 -0.770 1.00 0.00 C ATOM 0 H LEU A 6 9.220 -1.339 -2.375 1.00 0.00 H new ATOM 0 HA LEU A 6 8.737 0.749 -3.028 1.00 0.00 H new ATOM 0 HB2 LEU A 6 10.179 2.452 -2.018 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.886 1.120 -0.917 1.00 0.00 H new ATOM 0 HG LEU A 6 12.389 1.133 -2.585 1.00 0.00 H new ATOM 0 HD11 LEU A 6 13.549 2.375 -0.796 1.00 0.00 H new ATOM 0 HD12 LEU A 6 12.297 3.365 -1.582 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.990 2.648 0.018 1.00 0.00 H new ATOM 0 HD21 LEU A 6 13.287 -0.068 -0.622 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.718 0.111 0.198 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.842 -0.870 -1.282 1.00 0.00 H new ATOM 100 N ALA A 7 9.741 0.627 -5.422 1.00 0.00 N ATOM 101 CA ALA A 7 10.185 0.974 -6.776 1.00 0.00 C ATOM 102 C ALA A 7 10.815 2.355 -6.814 1.00 0.00 C ATOM 103 O ALA A 7 12.038 2.498 -6.843 1.00 0.00 O ATOM 104 CB ALA A 7 9.017 0.903 -7.749 1.00 0.00 C ATOM 0 H ALA A 7 8.889 0.066 -5.395 1.00 0.00 H new ATOM 0 HA ALA A 7 10.943 0.250 -7.075 1.00 0.00 H new ATOM 0 HB1 ALA A 7 9.361 1.163 -8.750 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.610 -0.108 -7.756 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.242 1.603 -7.439 1.00 0.00 H new ATOM 110 N SER A 8 9.967 3.366 -6.795 1.00 0.00 N ATOM 111 CA SER A 8 10.425 4.742 -6.807 1.00 0.00 C ATOM 112 C SER A 8 11.246 5.016 -5.550 1.00 0.00 C ATOM 113 O SER A 8 11.784 4.090 -4.942 1.00 0.00 O ATOM 114 CB SER A 8 9.226 5.696 -6.894 1.00 0.00 C ATOM 115 OG SER A 8 9.650 7.049 -6.929 1.00 0.00 O ATOM 0 H SER A 8 8.953 3.259 -6.771 1.00 0.00 H new ATOM 0 HA SER A 8 11.055 4.908 -7.681 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.643 5.471 -7.787 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.570 5.539 -6.038 1.00 0.00 H new ATOM 0 HG SER A 8 8.867 7.636 -6.986 1.00 0.00 H new ATOM 121 N ASN A 9 11.340 6.276 -5.155 1.00 0.00 N ATOM 122 CA ASN A 9 12.096 6.638 -3.962 1.00 0.00 C ATOM 123 C ASN A 9 11.241 6.465 -2.712 1.00 0.00 C ATOM 124 O ASN A 9 10.759 7.440 -2.136 1.00 0.00 O ATOM 125 CB ASN A 9 12.596 8.080 -4.063 1.00 0.00 C ATOM 126 CG ASN A 9 13.700 8.239 -5.089 1.00 0.00 C ATOM 127 OD1 ASN A 9 14.411 7.286 -5.406 1.00 0.00 O ATOM 128 ND2 ASN A 9 13.847 9.448 -5.617 1.00 0.00 N ATOM 0 H ASN A 9 10.906 7.062 -5.638 1.00 0.00 H new ATOM 0 HA ASN A 9 12.957 5.973 -3.889 1.00 0.00 H new ATOM 0 HB2 ASN A 9 11.763 8.733 -4.325 1.00 0.00 H new ATOM 0 HB3 ASN A 9 12.960 8.404 -3.088 1.00 0.00 H new ATOM 0 HD21 ASN A 9 14.572 9.615 -6.315 1.00 0.00 H new ATOM 0 HD22 ASN A 9 13.235 10.210 -5.325 1.00 0.00 H new ATOM 135 N GLY A 10 11.051 5.214 -2.303 1.00 0.00 N ATOM 136 CA GLY A 10 10.245 4.932 -1.130 1.00 0.00 C ATOM 137 C GLY A 10 8.764 5.049 -1.420 1.00 0.00 C ATOM 138 O GLY A 10 8.026 5.697 -0.678 1.00 0.00 O ATOM 0 H GLY A 10 11.441 4.391 -2.763 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.466 3.927 -0.771 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.514 5.622 -0.331 1.00 0.00 H new ATOM 142 N CYS A 11 8.331 4.432 -2.516 1.00 0.00 N ATOM 143 CA CYS A 11 6.929 4.483 -2.916 1.00 0.00 C ATOM 144 C CYS A 11 6.521 3.209 -3.659 1.00 0.00 C ATOM 145 O CYS A 11 7.262 2.712 -4.508 1.00 0.00 O ATOM 146 CB CYS A 11 6.671 5.711 -3.803 1.00 0.00 C ATOM 147 SG CYS A 11 8.031 6.931 -3.838 1.00 0.00 S ATOM 0 H CYS A 11 8.929 3.892 -3.141 1.00 0.00 H new ATOM 0 HA CYS A 11 6.325 4.561 -2.012 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.479 5.372 -4.821 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.765 6.208 -3.457 1.00 0.00 H new ATOM 152 N LYS A 12 5.334 2.691 -3.341 1.00 0.00 N ATOM 153 CA LYS A 12 4.825 1.482 -3.987 1.00 0.00 C ATOM 154 C LYS A 12 3.507 1.768 -4.714 1.00 0.00 C ATOM 155 O LYS A 12 3.505 2.104 -5.898 1.00 0.00 O ATOM 156 CB LYS A 12 4.633 0.359 -2.955 1.00 0.00 C ATOM 157 CG LYS A 12 4.014 -0.903 -3.534 1.00 0.00 C ATOM 158 CD LYS A 12 4.995 -1.643 -4.427 1.00 0.00 C ATOM 159 CE LYS A 12 6.219 -2.100 -3.652 1.00 0.00 C ATOM 160 NZ LYS A 12 7.290 -1.065 -3.641 1.00 0.00 N ATOM 0 H LYS A 12 4.708 3.090 -2.641 1.00 0.00 H new ATOM 0 HA LYS A 12 5.559 1.156 -4.723 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.600 0.111 -2.517 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.001 0.725 -2.146 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.693 -1.557 -2.723 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.123 -0.644 -4.106 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.502 -2.507 -4.873 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.304 -0.994 -5.246 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.932 -2.336 -2.627 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.606 -3.018 -4.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.139 -1.439 -4.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.959 -0.218 -4.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.521 -0.814 -2.658 1.00 0.00 H new ATOM 174 N PHE A 13 2.390 1.638 -3.999 1.00 0.00 N ATOM 175 CA PHE A 13 1.074 1.887 -4.573 1.00 0.00 C ATOM 176 C PHE A 13 0.411 3.079 -3.879 1.00 0.00 C ATOM 177 O PHE A 13 1.093 4.026 -3.489 1.00 0.00 O ATOM 178 CB PHE A 13 0.206 0.628 -4.457 1.00 0.00 C ATOM 179 CG PHE A 13 0.848 -0.601 -5.032 1.00 0.00 C ATOM 180 CD1 PHE A 13 1.352 -0.594 -6.323 1.00 0.00 C ATOM 181 CD2 PHE A 13 0.948 -1.762 -4.284 1.00 0.00 C ATOM 182 CE1 PHE A 13 1.943 -1.723 -6.857 1.00 0.00 C ATOM 183 CE2 PHE A 13 1.538 -2.895 -4.813 1.00 0.00 C ATOM 184 CZ PHE A 13 2.036 -2.875 -6.101 1.00 0.00 C ATOM 0 H PHE A 13 2.374 1.360 -3.018 1.00 0.00 H new ATOM 0 HA PHE A 13 1.184 2.131 -5.630 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.023 0.450 -3.406 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.743 0.803 -4.964 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.282 0.304 -6.918 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.561 -1.783 -3.276 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.332 -1.705 -7.864 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.609 -3.795 -4.220 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.497 -3.759 -6.516 1.00 0.00 H new ATOM 194 N GLY A 14 -0.912 3.033 -3.728 1.00 0.00 N ATOM 195 CA GLY A 14 -1.626 4.121 -3.079 1.00 0.00 C ATOM 196 C GLY A 14 -1.128 4.391 -1.670 1.00 0.00 C ATOM 197 O GLY A 14 0.063 4.263 -1.388 1.00 0.00 O ATOM 0 H GLY A 14 -1.501 2.262 -4.043 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.521 5.026 -3.677 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.689 3.883 -3.045 1.00 0.00 H new ATOM 201 N CYS A 15 -2.039 4.771 -0.778 1.00 0.00 N ATOM 202 CA CYS A 15 -1.673 5.061 0.606 1.00 0.00 C ATOM 203 C CYS A 15 -0.823 6.340 0.673 1.00 0.00 C ATOM 204 O CYS A 15 -1.215 7.363 0.115 1.00 0.00 O ATOM 205 CB CYS A 15 -0.943 3.858 1.214 1.00 0.00 C ATOM 206 SG CYS A 15 -1.119 3.705 3.022 1.00 0.00 S ATOM 0 H CYS A 15 -3.031 4.885 -0.987 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.574 5.236 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.317 2.947 0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.117 3.930 0.969 1.00 0.00 H new ATOM 211 N SER A 16 0.324 6.295 1.358 1.00 0.00 N ATOM 212 CA SER A 16 1.185 7.474 1.478 1.00 0.00 C ATOM 213 C SER A 16 0.504 8.519 2.359 1.00 0.00 C ATOM 214 O SER A 16 -0.246 8.160 3.266 1.00 0.00 O ATOM 215 CB SER A 16 1.497 8.050 0.088 1.00 0.00 C ATOM 216 OG SER A 16 0.509 8.980 -0.321 1.00 0.00 O ATOM 0 H SER A 16 0.675 5.463 1.833 1.00 0.00 H new ATOM 0 HA SER A 16 2.128 7.185 1.943 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.472 8.537 0.105 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.558 7.239 -0.638 1.00 0.00 H new ATOM 0 HG SER A 16 -0.378 8.569 -0.247 1.00 0.00 H new ATOM 222 N GLY A 17 0.757 9.807 2.092 1.00 0.00 N ATOM 223 CA GLY A 17 0.147 10.874 2.878 1.00 0.00 C ATOM 224 C GLY A 17 -1.197 10.477 3.459 1.00 0.00 C ATOM 225 O GLY A 17 -2.090 10.040 2.734 1.00 0.00 O ATOM 0 H GLY A 17 1.373 10.128 1.345 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.820 11.153 3.688 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.021 11.756 2.250 1.00 0.00 H new ATOM 229 N LEU A 18 -1.332 10.609 4.775 1.00 0.00 N ATOM 230 CA LEU A 18 -2.566 10.239 5.462 1.00 0.00 C ATOM 231 C LEU A 18 -3.792 10.815 4.758 1.00 0.00 C ATOM 232 O LEU A 18 -4.188 11.955 5.000 1.00 0.00 O ATOM 233 CB LEU A 18 -2.516 10.708 6.917 1.00 0.00 C ATOM 234 CG LEU A 18 -1.725 9.800 7.866 1.00 0.00 C ATOM 235 CD1 LEU A 18 -0.386 9.410 7.252 1.00 0.00 C ATOM 236 CD2 LEU A 18 -1.518 10.487 9.207 1.00 0.00 C ATOM 0 H LEU A 18 -0.601 10.970 5.388 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.653 9.153 5.439 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.079 11.706 6.946 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.537 10.796 7.290 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.302 8.889 8.028 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.157 8.766 7.943 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.556 8.877 6.317 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.200 10.308 7.056 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.955 9.830 9.870 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.964 11.414 9.059 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.486 10.710 9.655 1.00 0.00 H new ATOM 248 N GLY A 19 -4.386 10.007 3.883 1.00 0.00 N ATOM 249 CA GLY A 19 -5.561 10.431 3.144 1.00 0.00 C ATOM 250 C GLY A 19 -6.110 9.326 2.261 1.00 0.00 C ATOM 251 O GLY A 19 -5.350 8.529 1.712 1.00 0.00 O ATOM 0 H GLY A 19 -4.071 9.060 3.673 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.332 10.752 3.844 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.309 11.295 2.529 1.00 0.00 H new ATOM 255 N GLU A 20 -7.432 9.276 2.128 1.00 0.00 N ATOM 256 CA GLU A 20 -8.083 8.255 1.309 1.00 0.00 C ATOM 257 C GLU A 20 -8.118 8.644 -0.171 1.00 0.00 C ATOM 258 O GLU A 20 -8.968 8.165 -0.921 1.00 0.00 O ATOM 259 CB GLU A 20 -9.505 8.008 1.812 1.00 0.00 C ATOM 260 CG GLU A 20 -9.609 6.858 2.802 1.00 0.00 C ATOM 261 CD GLU A 20 -10.235 7.276 4.118 1.00 0.00 C ATOM 262 OE1 GLU A 20 -9.653 8.143 4.803 1.00 0.00 O ATOM 263 OE2 GLU A 20 -11.309 6.738 4.462 1.00 0.00 O ATOM 0 H GLU A 20 -8.074 9.929 2.576 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.496 7.341 1.399 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.878 8.917 2.284 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.152 7.802 0.960 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.201 6.056 2.361 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.614 6.454 2.989 1.00 0.00 H new ATOM 270 N ASN A 21 -7.200 9.512 -0.587 1.00 0.00 N ATOM 271 CA ASN A 21 -7.144 9.954 -1.979 1.00 0.00 C ATOM 272 C ASN A 21 -6.414 8.946 -2.868 1.00 0.00 C ATOM 273 O ASN A 21 -6.222 9.188 -4.060 1.00 0.00 O ATOM 274 CB ASN A 21 -6.461 11.319 -2.071 1.00 0.00 C ATOM 275 CG ASN A 21 -7.361 12.448 -1.606 1.00 0.00 C ATOM 276 OD1 ASN A 21 -7.731 13.325 -2.385 1.00 0.00 O ATOM 277 ND2 ASN A 21 -7.717 12.429 -0.327 1.00 0.00 N ATOM 0 H ASN A 21 -6.487 9.922 0.016 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.170 10.034 -2.339 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.553 11.310 -1.468 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.157 11.501 -3.102 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.321 13.162 0.045 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.386 11.682 0.283 1.00 0.00 H new ATOM 284 N ASN A 22 -6.013 7.818 -2.291 1.00 0.00 N ATOM 285 CA ASN A 22 -5.308 6.782 -3.043 1.00 0.00 C ATOM 286 C ASN A 22 -5.725 5.390 -2.569 1.00 0.00 C ATOM 287 O ASN A 22 -4.891 4.596 -2.131 1.00 0.00 O ATOM 288 CB ASN A 22 -3.792 6.952 -2.900 1.00 0.00 C ATOM 289 CG ASN A 22 -3.357 8.402 -3.002 1.00 0.00 C ATOM 290 OD1 ASN A 22 -3.643 9.027 -4.139 1.00 0.00 O flip ATOM 291 ND2 ASN A 22 -2.770 8.953 -2.071 1.00 0.00 N flip ATOM 0 H ASN A 22 -6.163 7.597 -1.307 1.00 0.00 H new ATOM 0 HA ASN A 22 -5.576 6.886 -4.094 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.473 6.547 -1.939 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.290 6.370 -3.673 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.571 8.435 -1.215 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.483 9.928 -2.155 1.00 0.00 H new ATOM 298 N PRO A 23 -7.031 5.076 -2.650 1.00 0.00 N ATOM 299 CA PRO A 23 -7.560 3.779 -2.228 1.00 0.00 C ATOM 300 C PRO A 23 -7.326 2.680 -3.262 1.00 0.00 C ATOM 301 O PRO A 23 -7.697 1.526 -3.048 1.00 0.00 O ATOM 302 CB PRO A 23 -9.053 4.055 -2.073 1.00 0.00 C ATOM 303 CG PRO A 23 -9.339 5.122 -3.072 1.00 0.00 C ATOM 304 CD PRO A 23 -8.093 5.966 -3.159 1.00 0.00 C ATOM 0 HA PRO A 23 -7.074 3.415 -1.323 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.645 3.160 -2.267 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -9.293 4.383 -1.062 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.585 4.690 -4.042 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.195 5.723 -2.765 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.894 6.282 -4.183 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -8.180 6.871 -2.557 1.00 0.00 H new ATOM 312 N THR A 24 -6.712 3.043 -4.385 1.00 0.00 N ATOM 313 CA THR A 24 -6.435 2.084 -5.449 1.00 0.00 C ATOM 314 C THR A 24 -5.558 0.942 -4.941 1.00 0.00 C ATOM 315 O THR A 24 -5.674 -0.193 -5.403 1.00 0.00 O ATOM 316 CB THR A 24 -5.753 2.783 -6.626 1.00 0.00 C ATOM 317 OG1 THR A 24 -5.086 3.957 -6.193 1.00 0.00 O ATOM 318 CG2 THR A 24 -6.714 3.181 -7.724 1.00 0.00 C ATOM 0 H THR A 24 -6.397 3.993 -4.581 1.00 0.00 H new ATOM 0 HA THR A 24 -7.384 1.665 -5.783 1.00 0.00 H new ATOM 0 HB THR A 24 -5.050 2.053 -7.028 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.694 4.723 -6.262 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.165 3.672 -8.528 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.210 2.292 -8.113 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.460 3.867 -7.323 1.00 0.00 H new ATOM 326 N CYS A 25 -4.680 1.251 -3.993 1.00 0.00 N ATOM 327 CA CYS A 25 -3.783 0.250 -3.428 1.00 0.00 C ATOM 328 C CYS A 25 -4.572 -0.886 -2.778 1.00 0.00 C ATOM 329 O CYS A 25 -4.165 -2.046 -2.831 1.00 0.00 O ATOM 330 CB CYS A 25 -2.827 0.900 -2.416 1.00 0.00 C ATOM 331 SG CYS A 25 -3.389 0.864 -0.680 1.00 0.00 S ATOM 0 H CYS A 25 -4.570 2.186 -3.600 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.191 -0.176 -4.238 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.861 0.398 -2.479 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.666 1.938 -2.707 1.00 0.00 H new ATOM 336 N ASN A 26 -5.702 -0.542 -2.169 1.00 0.00 N ATOM 337 CA ASN A 26 -6.548 -1.531 -1.511 1.00 0.00 C ATOM 338 C ASN A 26 -6.921 -2.652 -2.476 1.00 0.00 C ATOM 339 O ASN A 26 -6.763 -3.832 -2.165 1.00 0.00 O ATOM 340 CB ASN A 26 -7.814 -0.868 -0.966 1.00 0.00 C ATOM 341 CG ASN A 26 -7.538 -0.007 0.251 1.00 0.00 C ATOM 342 OD1 ASN A 26 -6.701 -0.345 1.087 1.00 0.00 O ATOM 343 ND2 ASN A 26 -8.243 1.114 0.354 1.00 0.00 N ATOM 0 H ASN A 26 -6.053 0.414 -2.117 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.987 -1.961 -0.681 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.265 -0.255 -1.747 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.541 -1.638 -0.706 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.101 1.735 1.151 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.927 1.354 -0.364 1.00 0.00 H new ATOM 350 N HIS A 27 -7.413 -2.273 -3.651 1.00 0.00 N ATOM 351 CA HIS A 27 -7.803 -3.244 -4.665 1.00 0.00 C ATOM 352 C HIS A 27 -6.572 -3.898 -5.286 1.00 0.00 C ATOM 353 O HIS A 27 -6.509 -5.119 -5.423 1.00 0.00 O ATOM 354 CB HIS A 27 -8.642 -2.571 -5.752 1.00 0.00 C ATOM 355 CG HIS A 27 -9.967 -2.075 -5.263 1.00 0.00 C ATOM 356 ND1 HIS A 27 -10.771 -2.798 -4.405 1.00 0.00 N ATOM 357 CD2 HIS A 27 -10.631 -0.921 -5.515 1.00 0.00 C ATOM 358 CE1 HIS A 27 -11.871 -2.110 -4.152 1.00 0.00 C ATOM 359 NE2 HIS A 27 -11.810 -0.969 -4.813 1.00 0.00 N ATOM 0 H HIS A 27 -7.551 -1.300 -3.924 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.402 -4.017 -4.184 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.080 -1.734 -6.167 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.805 -3.279 -6.564 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.295 -0.114 -6.150 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.682 -2.427 -3.513 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.524 -0.240 -4.804 1.00 0.00 H new ATOM 368 N VAL A 28 -5.595 -3.074 -5.657 1.00 0.00 N ATOM 369 CA VAL A 28 -4.361 -3.565 -6.263 1.00 0.00 C ATOM 370 C VAL A 28 -3.717 -4.649 -5.403 1.00 0.00 C ATOM 371 O VAL A 28 -3.279 -5.681 -5.911 1.00 0.00 O ATOM 372 CB VAL A 28 -3.348 -2.423 -6.481 1.00 0.00 C ATOM 373 CG1 VAL A 28 -2.098 -2.936 -7.180 1.00 0.00 C ATOM 374 CG2 VAL A 28 -3.984 -1.291 -7.275 1.00 0.00 C ATOM 0 H VAL A 28 -5.635 -2.061 -5.548 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.631 -3.989 -7.230 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.054 -2.035 -5.506 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.398 -2.113 -7.323 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.630 -3.708 -6.569 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.369 -3.355 -8.149 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.255 -0.494 -7.420 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.309 -1.665 -8.246 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.844 -0.902 -6.729 1.00 0.00 H new ATOM 384 N CYS A 29 -3.664 -4.408 -4.097 1.00 0.00 N ATOM 385 CA CYS A 29 -3.077 -5.364 -3.169 1.00 0.00 C ATOM 386 C CYS A 29 -3.913 -6.638 -3.104 1.00 0.00 C ATOM 387 O CYS A 29 -3.382 -7.745 -3.156 1.00 0.00 O ATOM 388 CB CYS A 29 -2.956 -4.748 -1.774 1.00 0.00 C ATOM 389 SG CYS A 29 -1.323 -4.017 -1.420 1.00 0.00 S ATOM 0 H CYS A 29 -4.021 -3.559 -3.659 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.081 -5.620 -3.531 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.719 -3.978 -1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.167 -5.516 -1.030 1.00 0.00 H new ATOM 394 N GLU A 30 -5.227 -6.470 -2.987 1.00 0.00 N ATOM 395 CA GLU A 30 -6.143 -7.604 -2.909 1.00 0.00 C ATOM 396 C GLU A 30 -6.404 -8.223 -4.284 1.00 0.00 C ATOM 397 O GLU A 30 -7.194 -9.158 -4.406 1.00 0.00 O ATOM 398 CB GLU A 30 -7.467 -7.169 -2.279 1.00 0.00 C ATOM 399 CG GLU A 30 -8.461 -8.306 -2.106 1.00 0.00 C ATOM 400 CD GLU A 30 -9.507 -8.009 -1.049 1.00 0.00 C ATOM 401 OE1 GLU A 30 -9.982 -6.856 -0.992 1.00 0.00 O ATOM 402 OE2 GLU A 30 -9.852 -8.932 -0.280 1.00 0.00 O ATOM 0 H GLU A 30 -5.682 -5.558 -2.944 1.00 0.00 H new ATOM 0 HA GLU A 30 -5.671 -8.363 -2.285 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.267 -6.721 -1.306 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.918 -6.395 -2.899 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.956 -8.499 -3.058 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.924 -9.215 -1.836 1.00 0.00 H new ATOM 409 N LYS A 31 -5.750 -7.700 -5.319 1.00 0.00 N ATOM 410 CA LYS A 31 -5.937 -8.214 -6.671 1.00 0.00 C ATOM 411 C LYS A 31 -4.838 -9.203 -7.050 1.00 0.00 C ATOM 412 O LYS A 31 -5.114 -10.360 -7.365 1.00 0.00 O ATOM 413 CB LYS A 31 -5.971 -7.062 -7.678 1.00 0.00 C ATOM 414 CG LYS A 31 -7.340 -6.838 -8.300 1.00 0.00 C ATOM 415 CD LYS A 31 -7.992 -5.567 -7.779 1.00 0.00 C ATOM 416 CE LYS A 31 -8.921 -4.952 -8.813 1.00 0.00 C ATOM 417 NZ LYS A 31 -10.354 -5.178 -8.477 1.00 0.00 N ATOM 0 H LYS A 31 -5.090 -6.925 -5.247 1.00 0.00 H new ATOM 0 HA LYS A 31 -6.890 -8.742 -6.695 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.653 -6.146 -7.180 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.249 -7.261 -8.470 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.242 -6.779 -9.384 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.982 -7.692 -8.084 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -8.553 -5.791 -6.872 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -7.221 -4.846 -7.507 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.729 -3.881 -8.882 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.706 -5.378 -9.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -10.954 -4.743 -9.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -10.544 -6.200 -8.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -10.566 -4.749 -7.554 1.00 0.00 H new ATOM 431 N LYS A 32 -3.592 -8.736 -7.035 1.00 0.00 N ATOM 432 CA LYS A 32 -2.458 -9.581 -7.399 1.00 0.00 C ATOM 433 C LYS A 32 -1.640 -9.987 -6.179 1.00 0.00 C ATOM 434 O LYS A 32 -1.069 -11.078 -6.142 1.00 0.00 O ATOM 435 CB LYS A 32 -1.563 -8.848 -8.394 1.00 0.00 C ATOM 436 CG LYS A 32 -0.991 -7.557 -7.835 1.00 0.00 C ATOM 437 CD LYS A 32 -1.331 -6.361 -8.712 1.00 0.00 C ATOM 438 CE LYS A 32 -0.837 -6.553 -10.138 1.00 0.00 C ATOM 439 NZ LYS A 32 -1.963 -6.725 -11.097 1.00 0.00 N ATOM 0 H LYS A 32 -3.343 -7.781 -6.776 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.855 -10.488 -7.854 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.744 -9.504 -8.690 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.135 -8.626 -9.295 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.380 -7.393 -6.830 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.092 -7.647 -7.747 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.410 -6.209 -8.718 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.884 -5.461 -8.290 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.237 -5.692 -10.433 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.186 -7.426 -10.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.710 -7.444 -11.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.814 -7.030 -10.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.153 -5.821 -11.575 1.00 0.00 H new ATOM 453 N ALA A 33 -1.584 -9.114 -5.183 1.00 0.00 N ATOM 454 CA ALA A 33 -0.833 -9.401 -3.968 1.00 0.00 C ATOM 455 C ALA A 33 -1.764 -9.919 -2.879 1.00 0.00 C ATOM 456 O ALA A 33 -1.390 -9.997 -1.708 1.00 0.00 O ATOM 457 CB ALA A 33 -0.093 -8.159 -3.494 1.00 0.00 C ATOM 0 H ALA A 33 -2.047 -8.205 -5.191 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.098 -10.175 -4.189 1.00 0.00 H new ATOM 0 HB1 ALA A 33 0.463 -8.391 -2.585 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.599 -7.830 -4.269 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.810 -7.365 -3.288 1.00 0.00 H new ATOM 463 N GLY A 34 -2.979 -10.281 -3.283 1.00 0.00 N ATOM 464 CA GLY A 34 -3.959 -10.798 -2.354 1.00 0.00 C ATOM 465 C GLY A 34 -4.166 -9.898 -1.150 1.00 0.00 C ATOM 466 O GLY A 34 -3.463 -8.903 -0.979 1.00 0.00 O ATOM 0 H GLY A 34 -3.301 -10.223 -4.249 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.909 -10.928 -2.872 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.644 -11.784 -2.014 1.00 0.00 H new ATOM 470 N SER A 35 -5.137 -10.250 -0.313 1.00 0.00 N ATOM 471 CA SER A 35 -5.437 -9.468 0.880 1.00 0.00 C ATOM 472 C SER A 35 -4.921 -10.170 2.133 1.00 0.00 C ATOM 473 O SER A 35 -5.688 -10.783 2.874 1.00 0.00 O ATOM 474 CB SER A 35 -6.945 -9.234 0.995 1.00 0.00 C ATOM 475 OG SER A 35 -7.244 -8.335 2.048 1.00 0.00 O ATOM 0 H SER A 35 -5.729 -11.071 -0.439 1.00 0.00 H new ATOM 0 HA SER A 35 -4.933 -8.505 0.791 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.327 -8.837 0.055 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.451 -10.184 1.169 1.00 0.00 H new ATOM 0 HG SER A 35 -8.214 -8.202 2.099 1.00 0.00 H new ATOM 481 N ASP A 36 -3.615 -10.075 2.361 1.00 0.00 N ATOM 482 CA ASP A 36 -2.994 -10.702 3.523 1.00 0.00 C ATOM 483 C ASP A 36 -2.050 -9.733 4.228 1.00 0.00 C ATOM 484 O ASP A 36 -2.369 -9.206 5.294 1.00 0.00 O ATOM 485 CB ASP A 36 -2.229 -11.959 3.101 1.00 0.00 C ATOM 486 CG ASP A 36 -3.149 -13.059 2.610 1.00 0.00 C ATOM 487 OD1 ASP A 36 -4.356 -13.010 2.926 1.00 0.00 O ATOM 488 OD2 ASP A 36 -2.662 -13.971 1.909 1.00 0.00 O ATOM 0 H ASP A 36 -2.966 -9.570 1.757 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.785 -10.980 4.219 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.521 -11.703 2.313 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.646 -12.327 3.945 1.00 0.00 H new ATOM 493 N TYR A 37 -0.886 -9.505 3.629 1.00 0.00 N ATOM 494 CA TYR A 37 0.105 -8.602 4.204 1.00 0.00 C ATOM 495 C TYR A 37 0.160 -7.285 3.435 1.00 0.00 C ATOM 496 O TYR A 37 0.616 -7.238 2.289 1.00 0.00 O ATOM 497 CB TYR A 37 1.484 -9.265 4.215 1.00 0.00 C ATOM 498 CG TYR A 37 1.905 -9.755 5.582 1.00 0.00 C ATOM 499 CD1 TYR A 37 1.889 -8.905 6.680 1.00 0.00 C ATOM 500 CD2 TYR A 37 2.319 -11.068 5.773 1.00 0.00 C ATOM 501 CE1 TYR A 37 2.273 -9.350 7.931 1.00 0.00 C ATOM 502 CE2 TYR A 37 2.703 -11.519 7.021 1.00 0.00 C ATOM 503 CZ TYR A 37 2.678 -10.657 8.096 1.00 0.00 C ATOM 504 OH TYR A 37 3.060 -11.103 9.341 1.00 0.00 O ATOM 0 H TYR A 37 -0.606 -9.932 2.746 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.192 -8.384 5.230 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.480 -10.106 3.521 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.224 -8.553 3.849 1.00 0.00 H new ATOM 0 HD1 TYR A 37 1.572 -7.880 6.555 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.341 -11.746 4.933 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.256 -8.677 8.775 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.021 -12.542 7.154 1.00 0.00 H new ATOM 0 HH TYR A 37 3.316 -12.047 9.286 1.00 0.00 H new ATOM 514 N GLY A 38 -0.308 -6.218 4.079 1.00 0.00 N ATOM 515 CA GLY A 38 -0.309 -4.910 3.453 1.00 0.00 C ATOM 516 C GLY A 38 0.074 -3.804 4.418 1.00 0.00 C ATOM 517 O GLY A 38 -0.706 -3.442 5.299 1.00 0.00 O ATOM 0 H GLY A 38 -0.687 -6.238 5.026 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.386 -4.912 2.613 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -1.300 -4.706 3.046 1.00 0.00 H new ATOM 521 N TYR A 39 1.277 -3.265 4.248 1.00 0.00 N ATOM 522 CA TYR A 39 1.766 -2.190 5.107 1.00 0.00 C ATOM 523 C TYR A 39 1.349 -0.831 4.545 1.00 0.00 C ATOM 524 O TYR A 39 1.665 -0.497 3.405 1.00 0.00 O ATOM 525 CB TYR A 39 3.295 -2.289 5.245 1.00 0.00 C ATOM 526 CG TYR A 39 3.996 -0.983 5.571 1.00 0.00 C ATOM 527 CD1 TYR A 39 3.537 -0.155 6.586 1.00 0.00 C ATOM 528 CD2 TYR A 39 5.121 -0.585 4.859 1.00 0.00 C ATOM 529 CE1 TYR A 39 4.180 1.033 6.882 1.00 0.00 C ATOM 530 CE2 TYR A 39 5.770 0.600 5.146 1.00 0.00 C ATOM 531 CZ TYR A 39 5.295 1.406 6.158 1.00 0.00 C ATOM 532 OH TYR A 39 5.936 2.589 6.451 1.00 0.00 O ATOM 0 H TYR A 39 1.933 -3.555 3.522 1.00 0.00 H new ATOM 0 HA TYR A 39 1.324 -2.291 6.098 1.00 0.00 H new ATOM 0 HB2 TYR A 39 3.528 -3.014 6.025 1.00 0.00 H new ATOM 0 HB3 TYR A 39 3.704 -2.681 4.314 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.664 -0.443 7.153 1.00 0.00 H new ATOM 0 HD2 TYR A 39 5.495 -1.215 4.065 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.812 1.666 7.676 1.00 0.00 H new ATOM 0 HE2 TYR A 39 6.643 0.893 4.582 1.00 0.00 H new ATOM 0 HH TYR A 39 6.528 2.833 5.709 1.00 0.00 H new ATOM 542 N CYS A 40 0.628 -0.057 5.351 1.00 0.00 N ATOM 543 CA CYS A 40 0.159 1.259 4.928 1.00 0.00 C ATOM 544 C CYS A 40 0.632 2.342 5.889 1.00 0.00 C ATOM 545 O CYS A 40 0.541 2.192 7.107 1.00 0.00 O ATOM 546 CB CYS A 40 -1.370 1.275 4.842 1.00 0.00 C ATOM 547 SG CYS A 40 -2.027 1.904 3.263 1.00 0.00 S ATOM 0 H CYS A 40 0.356 -0.318 6.299 1.00 0.00 H new ATOM 0 HA CYS A 40 0.577 1.464 3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.741 0.262 4.999 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.761 1.887 5.654 1.00 0.00 H new ATOM 552 N TYR A 41 1.135 3.433 5.328 1.00 0.00 N ATOM 553 CA TYR A 41 1.624 4.550 6.125 1.00 0.00 C ATOM 554 C TYR A 41 1.540 5.849 5.332 1.00 0.00 C ATOM 555 O TYR A 41 0.965 5.886 4.243 1.00 0.00 O ATOM 556 CB TYR A 41 3.070 4.295 6.558 1.00 0.00 C ATOM 557 CG TYR A 41 3.347 4.677 7.996 1.00 0.00 C ATOM 558 CD1 TYR A 41 2.631 4.101 9.038 1.00 0.00 C ATOM 559 CD2 TYR A 41 4.325 5.612 8.308 1.00 0.00 C ATOM 560 CE1 TYR A 41 2.882 4.449 10.352 1.00 0.00 C ATOM 561 CE2 TYR A 41 4.582 5.963 9.619 1.00 0.00 C ATOM 562 CZ TYR A 41 3.858 5.380 10.638 1.00 0.00 C ATOM 563 OH TYR A 41 4.111 5.728 11.944 1.00 0.00 O ATOM 0 H TYR A 41 1.215 3.569 4.320 1.00 0.00 H new ATOM 0 HA TYR A 41 0.998 4.642 7.012 1.00 0.00 H new ATOM 0 HB2 TYR A 41 3.301 3.239 6.420 1.00 0.00 H new ATOM 0 HB3 TYR A 41 3.740 4.855 5.906 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.867 3.370 8.818 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.894 6.072 7.513 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.316 3.994 11.151 1.00 0.00 H new ATOM 0 HE2 TYR A 41 5.347 6.691 9.845 1.00 0.00 H new ATOM 0 HH TYR A 41 4.828 6.395 11.972 1.00 0.00 H new ATOM 573 N ALA A 42 2.125 6.909 5.876 1.00 0.00 N ATOM 574 CA ALA A 42 2.124 8.206 5.211 1.00 0.00 C ATOM 575 C ALA A 42 3.024 8.191 3.974 1.00 0.00 C ATOM 576 O ALA A 42 3.047 9.150 3.201 1.00 0.00 O ATOM 577 CB ALA A 42 2.577 9.292 6.176 1.00 0.00 C ATOM 0 H ALA A 42 2.606 6.896 6.775 1.00 0.00 H new ATOM 0 HA ALA A 42 1.105 8.420 4.887 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.572 10.256 5.667 1.00 0.00 H new ATOM 0 HB2 ALA A 42 1.898 9.328 7.028 1.00 0.00 H new ATOM 0 HB3 ALA A 42 3.586 9.071 6.525 1.00 0.00 H new ATOM 583 N TRP A 43 3.777 7.107 3.805 1.00 0.00 N ATOM 584 CA TRP A 43 4.696 6.974 2.678 1.00 0.00 C ATOM 585 C TRP A 43 4.022 6.384 1.446 1.00 0.00 C ATOM 586 O TRP A 43 3.987 7.013 0.389 1.00 0.00 O ATOM 587 CB TRP A 43 5.880 6.097 3.067 1.00 0.00 C ATOM 588 CG TRP A 43 6.462 6.418 4.413 1.00 0.00 C ATOM 589 CD1 TRP A 43 6.163 7.490 5.205 1.00 0.00 C ATOM 590 CD2 TRP A 43 7.449 5.660 5.120 1.00 0.00 C ATOM 591 NE1 TRP A 43 6.900 7.441 6.363 1.00 0.00 N ATOM 592 CE2 TRP A 43 7.699 6.327 6.335 1.00 0.00 C ATOM 593 CE3 TRP A 43 8.144 4.479 4.845 1.00 0.00 C ATOM 594 CZ2 TRP A 43 8.614 5.852 7.270 1.00 0.00 C ATOM 595 CZ3 TRP A 43 9.053 4.009 5.775 1.00 0.00 C ATOM 596 CH2 TRP A 43 9.280 4.694 6.976 1.00 0.00 C ATOM 0 H TRP A 43 3.769 6.306 4.436 1.00 0.00 H new ATOM 0 HA TRP A 43 5.036 7.979 2.426 1.00 0.00 H new ATOM 0 HB2 TRP A 43 5.564 5.054 3.059 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.659 6.200 2.312 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.451 8.263 4.957 1.00 0.00 H new ATOM 0 HE1 TRP A 43 6.860 8.123 7.121 1.00 0.00 H new ATOM 0 HE3 TRP A 43 7.974 3.943 3.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 8.792 6.379 8.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 9.597 3.098 5.572 1.00 0.00 H new ATOM 0 HH2 TRP A 43 9.995 4.300 7.683 1.00 0.00 H new ATOM 607 N THR A 44 3.502 5.169 1.579 1.00 0.00 N ATOM 608 CA THR A 44 2.844 4.503 0.461 1.00 0.00 C ATOM 609 C THR A 44 2.238 3.172 0.892 1.00 0.00 C ATOM 610 O THR A 44 2.353 2.770 2.050 1.00 0.00 O ATOM 611 CB THR A 44 3.833 4.285 -0.684 1.00 0.00 C ATOM 612 OG1 THR A 44 5.154 4.585 -0.271 1.00 0.00 O ATOM 613 CG2 THR A 44 3.528 5.131 -1.904 1.00 0.00 C ATOM 0 H THR A 44 3.523 4.628 2.444 1.00 0.00 H new ATOM 0 HA THR A 44 2.036 5.147 0.115 1.00 0.00 H new ATOM 0 HB THR A 44 3.736 3.234 -0.956 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.679 3.758 -0.227 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.266 4.930 -2.680 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.533 4.887 -2.277 1.00 0.00 H new ATOM 0 HG23 THR A 44 3.565 6.186 -1.633 1.00 0.00 H new ATOM 621 N CYS A 45 1.577 2.501 -0.047 1.00 0.00 N ATOM 622 CA CYS A 45 0.932 1.225 0.237 1.00 0.00 C ATOM 623 C CYS A 45 1.850 0.047 -0.061 1.00 0.00 C ATOM 624 O CYS A 45 1.970 -0.388 -1.206 1.00 0.00 O ATOM 625 CB CYS A 45 -0.359 1.086 -0.570 1.00 0.00 C ATOM 626 SG CYS A 45 -1.728 0.306 0.348 1.00 0.00 S ATOM 0 H CYS A 45 1.475 2.820 -1.010 1.00 0.00 H new ATOM 0 HA CYS A 45 0.699 1.212 1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.675 2.075 -0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.154 0.499 -1.465 1.00 0.00 H new ATOM 631 N TYR A 46 2.471 -0.483 0.984 1.00 0.00 N ATOM 632 CA TYR A 46 3.350 -1.633 0.850 1.00 0.00 C ATOM 633 C TYR A 46 2.519 -2.907 0.914 1.00 0.00 C ATOM 634 O TYR A 46 1.379 -2.881 1.379 1.00 0.00 O ATOM 635 CB TYR A 46 4.397 -1.627 1.957 1.00 0.00 C ATOM 636 CG TYR A 46 5.520 -0.643 1.717 1.00 0.00 C ATOM 637 CD1 TYR A 46 5.291 0.727 1.740 1.00 0.00 C ATOM 638 CD2 TYR A 46 6.808 -1.088 1.469 1.00 0.00 C ATOM 639 CE1 TYR A 46 6.319 1.625 1.521 1.00 0.00 C ATOM 640 CE2 TYR A 46 7.843 -0.198 1.248 1.00 0.00 C ATOM 641 CZ TYR A 46 7.593 1.157 1.275 1.00 0.00 C ATOM 642 OH TYR A 46 8.618 2.047 1.056 1.00 0.00 O ATOM 0 H TYR A 46 2.381 -0.132 1.937 1.00 0.00 H new ATOM 0 HA TYR A 46 3.866 -1.586 -0.109 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.912 -1.390 2.904 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.816 -2.628 2.056 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.294 1.096 1.932 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.008 -2.149 1.448 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.126 2.687 1.542 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.841 -0.563 1.055 1.00 0.00 H new ATOM 0 HH TYR A 46 9.462 1.657 1.366 1.00 0.00 H new ATOM 652 N CYS A 47 3.066 -4.014 0.435 1.00 0.00 N ATOM 653 CA CYS A 47 2.324 -5.267 0.438 1.00 0.00 C ATOM 654 C CYS A 47 3.249 -6.478 0.366 1.00 0.00 C ATOM 655 O CYS A 47 4.471 -6.345 0.409 1.00 0.00 O ATOM 656 CB CYS A 47 1.352 -5.273 -0.743 1.00 0.00 C ATOM 657 SG CYS A 47 -0.402 -5.412 -0.268 1.00 0.00 S ATOM 0 H CYS A 47 4.007 -4.072 0.045 1.00 0.00 H new ATOM 0 HA CYS A 47 1.775 -5.339 1.377 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.490 -4.357 -1.317 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.605 -6.103 -1.403 1.00 0.00 H new ATOM 662 N GLU A 48 2.648 -7.659 0.259 1.00 0.00 N ATOM 663 CA GLU A 48 3.407 -8.903 0.175 1.00 0.00 C ATOM 664 C GLU A 48 3.166 -9.588 -1.169 1.00 0.00 C ATOM 665 O GLU A 48 2.072 -9.508 -1.728 1.00 0.00 O ATOM 666 CB GLU A 48 3.023 -9.841 1.322 1.00 0.00 C ATOM 667 CG GLU A 48 4.132 -10.038 2.344 1.00 0.00 C ATOM 668 CD GLU A 48 4.690 -11.449 2.335 1.00 0.00 C ATOM 669 OE1 GLU A 48 3.933 -12.385 2.001 1.00 0.00 O ATOM 670 OE2 GLU A 48 5.884 -11.617 2.661 1.00 0.00 O ATOM 0 H GLU A 48 1.636 -7.781 0.228 1.00 0.00 H new ATOM 0 HA GLU A 48 4.467 -8.664 0.258 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.142 -9.443 1.826 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.744 -10.811 0.910 1.00 0.00 H new ATOM 0 HG2 GLU A 48 4.937 -9.332 2.142 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.749 -9.809 3.339 1.00 0.00 H new ATOM 677 N HIS A 49 4.192 -10.259 -1.684 1.00 0.00 N ATOM 678 CA HIS A 49 4.089 -10.955 -2.963 1.00 0.00 C ATOM 679 C HIS A 49 3.687 -9.989 -4.075 1.00 0.00 C ATOM 680 O HIS A 49 2.755 -10.252 -4.834 1.00 0.00 O ATOM 681 CB HIS A 49 3.075 -12.096 -2.865 1.00 0.00 C ATOM 682 CG HIS A 49 3.335 -13.214 -3.826 1.00 0.00 C ATOM 683 ND1 HIS A 49 4.018 -13.044 -5.012 1.00 0.00 N ATOM 684 CD2 HIS A 49 2.999 -14.526 -3.773 1.00 0.00 C ATOM 685 CE1 HIS A 49 4.090 -14.201 -5.646 1.00 0.00 C ATOM 686 NE2 HIS A 49 3.481 -15.116 -4.915 1.00 0.00 N ATOM 0 H HIS A 49 5.105 -10.336 -1.235 1.00 0.00 H new ATOM 0 HA HIS A 49 5.067 -11.371 -3.205 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.083 -12.492 -1.849 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.076 -11.699 -3.044 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.454 -15.016 -2.980 1.00 0.00 H new ATOM 0 HE1 HIS A 49 4.566 -14.370 -6.601 1.00 0.00 H new ATOM 0 HE2 HIS A 49 3.384 -16.102 -5.159 1.00 0.00 H new ATOM 695 N VAL A 50 4.392 -8.865 -4.157 1.00 0.00 N ATOM 696 CA VAL A 50 4.102 -7.854 -5.172 1.00 0.00 C ATOM 697 C VAL A 50 5.350 -7.478 -5.976 1.00 0.00 C ATOM 698 O VAL A 50 5.251 -6.795 -6.995 1.00 0.00 O ATOM 699 CB VAL A 50 3.506 -6.569 -4.548 1.00 0.00 C ATOM 700 CG1 VAL A 50 2.134 -6.278 -5.135 1.00 0.00 C ATOM 701 CG2 VAL A 50 3.428 -6.678 -3.030 1.00 0.00 C ATOM 0 H VAL A 50 5.166 -8.630 -3.536 1.00 0.00 H new ATOM 0 HA VAL A 50 3.368 -8.303 -5.841 1.00 0.00 H new ATOM 0 HB VAL A 50 4.170 -5.739 -4.790 1.00 0.00 H new ATOM 0 HG11 VAL A 50 1.730 -5.371 -4.685 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.221 -6.140 -6.213 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.465 -7.114 -4.929 1.00 0.00 H new ATOM 0 HG21 VAL A 50 3.005 -5.760 -2.621 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.795 -7.522 -2.758 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.428 -6.829 -2.624 1.00 0.00 H new ATOM 711 N ALA A 51 6.519 -7.919 -5.519 1.00 0.00 N ATOM 712 CA ALA A 51 7.767 -7.614 -6.210 1.00 0.00 C ATOM 713 C ALA A 51 7.779 -8.219 -7.607 1.00 0.00 C ATOM 714 O ALA A 51 7.765 -7.500 -8.606 1.00 0.00 O ATOM 715 CB ALA A 51 8.960 -8.110 -5.404 1.00 0.00 C ATOM 0 H ALA A 51 6.628 -8.486 -4.678 1.00 0.00 H new ATOM 0 HA ALA A 51 7.842 -6.531 -6.309 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.882 -7.873 -5.935 1.00 0.00 H new ATOM 0 HB2 ALA A 51 8.968 -7.623 -4.429 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.885 -9.189 -5.270 1.00 0.00 H new ATOM 721 N GLU A 52 7.801 -9.543 -7.668 1.00 0.00 N ATOM 722 CA GLU A 52 7.808 -10.251 -8.944 1.00 0.00 C ATOM 723 C GLU A 52 6.392 -10.425 -9.492 1.00 0.00 C ATOM 724 O GLU A 52 6.120 -11.357 -10.248 1.00 0.00 O ATOM 725 CB GLU A 52 8.483 -11.616 -8.794 1.00 0.00 C ATOM 726 CG GLU A 52 8.886 -12.245 -10.118 1.00 0.00 C ATOM 727 CD GLU A 52 9.708 -13.505 -9.936 1.00 0.00 C ATOM 728 OE1 GLU A 52 10.492 -13.569 -8.966 1.00 0.00 O ATOM 729 OE2 GLU A 52 9.569 -14.429 -10.766 1.00 0.00 O ATOM 0 H GLU A 52 7.814 -10.151 -6.849 1.00 0.00 H new ATOM 0 HA GLU A 52 8.375 -9.649 -9.654 1.00 0.00 H new ATOM 0 HB2 GLU A 52 9.369 -11.507 -8.169 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.805 -12.292 -8.272 1.00 0.00 H new ATOM 0 HG2 GLU A 52 7.990 -12.480 -10.693 1.00 0.00 H new ATOM 0 HG3 GLU A 52 9.458 -11.523 -10.700 1.00 0.00 H new ATOM 736 N GLY A 53 5.500 -9.522 -9.106 1.00 0.00 N ATOM 737 CA GLY A 53 4.125 -9.591 -9.566 1.00 0.00 C ATOM 738 C GLY A 53 3.698 -8.337 -10.308 1.00 0.00 C ATOM 739 O GLY A 53 3.539 -8.354 -11.528 1.00 0.00 O ATOM 0 H GLY A 53 5.704 -8.742 -8.482 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.007 -10.455 -10.220 1.00 0.00 H new ATOM 0 HA3 GLY A 53 3.466 -9.746 -8.711 1.00 0.00 H new ATOM 743 N THR A 54 3.508 -7.247 -9.568 1.00 0.00 N ATOM 744 CA THR A 54 3.094 -5.981 -10.162 1.00 0.00 C ATOM 745 C THR A 54 4.301 -5.175 -10.632 1.00 0.00 C ATOM 746 O THR A 54 5.440 -5.475 -10.272 1.00 0.00 O ATOM 747 CB THR A 54 2.287 -5.160 -9.155 1.00 0.00 C ATOM 748 OG1 THR A 54 1.369 -5.983 -8.458 1.00 0.00 O ATOM 749 CG2 THR A 54 1.502 -4.034 -9.792 1.00 0.00 C ATOM 0 H THR A 54 3.634 -7.216 -8.556 1.00 0.00 H new ATOM 0 HA THR A 54 2.469 -6.206 -11.026 1.00 0.00 H new ATOM 0 HB THR A 54 3.024 -4.729 -8.478 1.00 0.00 H new ATOM 0 HG1 THR A 54 1.039 -5.508 -7.667 1.00 0.00 H new ATOM 0 HG21 THR A 54 0.953 -3.492 -9.022 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.187 -3.353 -10.296 1.00 0.00 H new ATOM 0 HG23 THR A 54 0.800 -4.445 -10.517 1.00 0.00 H new ATOM 757 N VAL A 55 4.043 -4.149 -11.437 1.00 0.00 N ATOM 758 CA VAL A 55 5.105 -3.296 -11.955 1.00 0.00 C ATOM 759 C VAL A 55 5.091 -1.929 -11.276 1.00 0.00 C ATOM 760 O VAL A 55 5.101 -0.891 -11.939 1.00 0.00 O ATOM 761 CB VAL A 55 4.981 -3.111 -13.482 1.00 0.00 C ATOM 762 CG1 VAL A 55 3.680 -2.403 -13.835 1.00 0.00 C ATOM 763 CG2 VAL A 55 6.179 -2.346 -14.028 1.00 0.00 C ATOM 0 H VAL A 55 3.106 -3.889 -11.745 1.00 0.00 H new ATOM 0 HA VAL A 55 6.050 -3.793 -11.736 1.00 0.00 H new ATOM 0 HB VAL A 55 4.966 -4.097 -13.946 1.00 0.00 H new ATOM 0 HG11 VAL A 55 3.613 -2.283 -14.916 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.836 -2.996 -13.483 1.00 0.00 H new ATOM 0 HG13 VAL A 55 3.659 -1.423 -13.359 1.00 0.00 H new ATOM 0 HG21 VAL A 55 6.073 -2.226 -15.106 1.00 0.00 H new ATOM 0 HG22 VAL A 55 6.230 -1.365 -13.557 1.00 0.00 H new ATOM 0 HG23 VAL A 55 7.093 -2.899 -13.813 1.00 0.00 H new ATOM 773 N LEU A 56 5.067 -1.937 -9.945 1.00 0.00 N ATOM 774 CA LEU A 56 5.052 -0.700 -9.166 1.00 0.00 C ATOM 775 C LEU A 56 6.092 0.293 -9.679 1.00 0.00 C ATOM 776 O LEU A 56 7.230 -0.076 -9.964 1.00 0.00 O ATOM 777 CB LEU A 56 5.291 -0.980 -7.672 1.00 0.00 C ATOM 778 CG LEU A 56 6.220 -2.157 -7.329 1.00 0.00 C ATOM 779 CD1 LEU A 56 5.455 -3.474 -7.332 1.00 0.00 C ATOM 780 CD2 LEU A 56 7.412 -2.220 -8.277 1.00 0.00 C ATOM 0 H LEU A 56 5.058 -2.788 -9.382 1.00 0.00 H new ATOM 0 HA LEU A 56 4.063 -0.259 -9.285 1.00 0.00 H new ATOM 0 HB2 LEU A 56 5.703 -0.078 -7.219 1.00 0.00 H new ATOM 0 HB3 LEU A 56 4.325 -1.161 -7.201 1.00 0.00 H new ATOM 0 HG LEU A 56 6.605 -1.990 -6.323 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.135 -4.290 -7.087 1.00 0.00 H new ATOM 0 HD12 LEU A 56 4.656 -3.432 -6.592 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.026 -3.643 -8.320 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.048 -3.063 -8.006 1.00 0.00 H new ATOM 0 HD22 LEU A 56 7.057 -2.347 -9.300 1.00 0.00 H new ATOM 0 HD23 LEU A 56 7.985 -1.295 -8.204 1.00 0.00 H new ATOM 792 N TRP A 57 5.691 1.556 -9.791 1.00 0.00 N ATOM 793 CA TRP A 57 6.589 2.600 -10.269 1.00 0.00 C ATOM 794 C TRP A 57 6.035 3.988 -9.959 1.00 0.00 C ATOM 795 O TRP A 57 6.723 4.819 -9.365 1.00 0.00 O ATOM 796 CB TRP A 57 6.825 2.455 -11.773 1.00 0.00 C ATOM 797 CG TRP A 57 7.872 1.439 -12.115 1.00 0.00 C ATOM 798 CD1 TRP A 57 7.778 0.448 -13.048 1.00 0.00 C ATOM 799 CD2 TRP A 57 9.171 1.311 -11.522 1.00 0.00 C ATOM 800 NE1 TRP A 57 8.936 -0.289 -13.073 1.00 0.00 N ATOM 801 CE2 TRP A 57 9.807 0.222 -12.146 1.00 0.00 C ATOM 802 CE3 TRP A 57 9.858 2.013 -10.526 1.00 0.00 C ATOM 803 CZ2 TRP A 57 11.096 -0.183 -11.805 1.00 0.00 C ATOM 804 CZ3 TRP A 57 11.137 1.611 -10.190 1.00 0.00 C ATOM 805 CH2 TRP A 57 11.744 0.522 -10.827 1.00 0.00 C ATOM 0 H TRP A 57 4.752 1.880 -9.558 1.00 0.00 H new ATOM 0 HA TRP A 57 7.539 2.487 -9.748 1.00 0.00 H new ATOM 0 HB2 TRP A 57 5.888 2.177 -12.255 1.00 0.00 H new ATOM 0 HB3 TRP A 57 7.120 3.421 -12.182 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.918 0.269 -13.676 1.00 0.00 H new ATOM 0 HE1 TRP A 57 9.118 -1.087 -13.682 1.00 0.00 H new ATOM 0 HE3 TRP A 57 9.397 2.854 -10.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 11.567 -1.023 -12.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 11.677 2.146 -9.423 1.00 0.00 H new ATOM 0 HH2 TRP A 57 12.744 0.232 -10.541 1.00 0.00 H new ATOM 816 N GLY A 58 4.795 4.239 -10.370 1.00 0.00 N ATOM 817 CA GLY A 58 4.190 5.535 -10.125 1.00 0.00 C ATOM 818 C GLY A 58 2.683 5.467 -9.945 1.00 0.00 C ATOM 819 O GLY A 58 1.928 5.917 -10.808 1.00 0.00 O ATOM 0 H GLY A 58 4.202 3.573 -10.865 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.637 5.975 -9.233 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.420 6.200 -10.958 1.00 0.00 H new ATOM 823 N ASP A 59 2.244 4.911 -8.820 1.00 0.00 N ATOM 824 CA ASP A 59 0.817 4.795 -8.528 1.00 0.00 C ATOM 825 C ASP A 59 0.232 6.161 -8.160 1.00 0.00 C ATOM 826 O ASP A 59 0.813 7.197 -8.482 1.00 0.00 O ATOM 827 CB ASP A 59 0.591 3.796 -7.390 1.00 0.00 C ATOM 828 CG ASP A 59 -0.582 2.873 -7.658 1.00 0.00 C ATOM 829 OD1 ASP A 59 -0.432 1.944 -8.478 1.00 0.00 O ATOM 830 OD2 ASP A 59 -1.652 3.082 -7.047 1.00 0.00 O ATOM 0 H ASP A 59 2.855 4.534 -8.095 1.00 0.00 H new ATOM 0 HA ASP A 59 0.308 4.431 -9.421 1.00 0.00 H new ATOM 0 HB2 ASP A 59 1.493 3.201 -7.247 1.00 0.00 H new ATOM 0 HB3 ASP A 59 0.418 4.340 -6.461 1.00 0.00 H new ATOM 835 N SER A 60 -0.917 6.161 -7.484 1.00 0.00 N ATOM 836 CA SER A 60 -1.560 7.407 -7.083 1.00 0.00 C ATOM 837 C SER A 60 -0.812 8.049 -5.920 1.00 0.00 C ATOM 838 O SER A 60 -0.307 9.166 -6.032 1.00 0.00 O ATOM 839 CB SER A 60 -3.017 7.154 -6.690 1.00 0.00 C ATOM 840 OG SER A 60 -3.841 8.248 -7.054 1.00 0.00 O ATOM 0 H SER A 60 -1.417 5.317 -7.205 1.00 0.00 H new ATOM 0 HA SER A 60 -1.536 8.090 -7.932 1.00 0.00 H new ATOM 0 HB2 SER A 60 -3.376 6.247 -7.176 1.00 0.00 H new ATOM 0 HB3 SER A 60 -3.083 6.987 -5.615 1.00 0.00 H new ATOM 0 HG SER A 60 -4.018 8.801 -6.264 1.00 0.00 H new ATOM 846 N GLY A 61 -0.738 7.329 -4.806 1.00 0.00 N ATOM 847 CA GLY A 61 -0.041 7.837 -3.638 1.00 0.00 C ATOM 848 C GLY A 61 1.463 7.820 -3.817 1.00 0.00 C ATOM 849 O GLY A 61 2.180 8.598 -3.189 1.00 0.00 O ATOM 0 H GLY A 61 -1.148 6.402 -4.691 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -0.370 8.856 -3.436 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -0.308 7.237 -2.768 1.00 0.00 H new ATOM 853 N THR A 62 1.941 6.928 -4.681 1.00 0.00 N ATOM 854 CA THR A 62 3.370 6.813 -4.946 1.00 0.00 C ATOM 855 C THR A 62 3.918 8.103 -5.559 1.00 0.00 C ATOM 856 O THR A 62 5.128 8.328 -5.561 1.00 0.00 O ATOM 857 CB THR A 62 3.642 5.613 -5.867 1.00 0.00 C ATOM 858 OG1 THR A 62 3.931 4.453 -5.106 1.00 0.00 O ATOM 859 CG2 THR A 62 4.794 5.823 -6.830 1.00 0.00 C ATOM 0 H THR A 62 1.360 6.276 -5.208 1.00 0.00 H new ATOM 0 HA THR A 62 3.885 6.649 -3.999 1.00 0.00 H new ATOM 0 HB THR A 62 2.728 5.496 -6.449 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.067 3.692 -5.708 1.00 0.00 H new ATOM 0 HG21 THR A 62 4.922 4.932 -7.444 1.00 0.00 H new ATOM 0 HG22 THR A 62 4.581 6.678 -7.471 1.00 0.00 H new ATOM 0 HG23 THR A 62 5.709 6.010 -6.268 1.00 0.00 H new ATOM 867 N GLY A 63 3.026 8.950 -6.076 1.00 0.00 N ATOM 868 CA GLY A 63 3.455 10.203 -6.675 1.00 0.00 C ATOM 869 C GLY A 63 4.446 10.943 -5.795 1.00 0.00 C ATOM 870 O GLY A 63 5.655 10.859 -6.014 1.00 0.00 O ATOM 0 H GLY A 63 2.019 8.790 -6.090 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.910 10.004 -7.645 1.00 0.00 H new ATOM 0 HA3 GLY A 63 2.586 10.836 -6.854 1.00 0.00 H new ATOM 874 N PRO A 64 3.964 11.666 -4.772 1.00 0.00 N ATOM 875 CA PRO A 64 4.835 12.398 -3.855 1.00 0.00 C ATOM 876 C PRO A 64 5.604 11.449 -2.943 1.00 0.00 C ATOM 877 O PRO A 64 6.831 11.517 -2.856 1.00 0.00 O ATOM 878 CB PRO A 64 3.865 13.260 -3.045 1.00 0.00 C ATOM 879 CG PRO A 64 2.561 12.542 -3.106 1.00 0.00 C ATOM 880 CD PRO A 64 2.537 11.810 -4.423 1.00 0.00 C ATOM 0 HA PRO A 64 5.592 12.983 -4.377 1.00 0.00 H new ATOM 0 HB2 PRO A 64 4.204 13.373 -2.015 1.00 0.00 H new ATOM 0 HB3 PRO A 64 3.783 14.262 -3.466 1.00 0.00 H new ATOM 0 HG2 PRO A 64 2.462 11.846 -2.273 1.00 0.00 H new ATOM 0 HG3 PRO A 64 1.729 13.242 -3.036 1.00 0.00 H new ATOM 0 HD2 PRO A 64 2.047 10.840 -4.333 1.00 0.00 H new ATOM 0 HD3 PRO A 64 1.994 12.372 -5.183 1.00 0.00 H new ATOM 888 N CYS A 65 4.868 10.556 -2.277 1.00 0.00 N ATOM 889 CA CYS A 65 5.454 9.564 -1.372 1.00 0.00 C ATOM 890 C CYS A 65 6.612 10.150 -0.561 1.00 0.00 C ATOM 891 O CYS A 65 6.755 11.369 -0.458 1.00 0.00 O ATOM 892 CB CYS A 65 5.918 8.339 -2.168 1.00 0.00 C ATOM 893 SG CYS A 65 7.123 8.711 -3.483 1.00 0.00 S ATOM 0 H CYS A 65 3.852 10.500 -2.349 1.00 0.00 H new ATOM 0 HA CYS A 65 4.684 9.259 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 65 6.360 7.619 -1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 65 5.047 7.859 -2.615 1.00 0.00 H new ATOM 898 N ARG A 66 7.433 9.278 0.019 1.00 0.00 N ATOM 899 CA ARG A 66 8.569 9.722 0.818 1.00 0.00 C ATOM 900 C ARG A 66 9.666 10.298 -0.072 1.00 0.00 C ATOM 901 O ARG A 66 9.508 10.387 -1.290 1.00 0.00 O ATOM 902 CB ARG A 66 9.122 8.558 1.643 1.00 0.00 C ATOM 903 CG ARG A 66 8.239 8.176 2.819 1.00 0.00 C ATOM 904 CD ARG A 66 8.552 9.016 4.048 1.00 0.00 C ATOM 905 NE ARG A 66 7.633 10.144 4.190 1.00 0.00 N ATOM 906 CZ ARG A 66 7.915 11.393 3.821 1.00 0.00 C ATOM 907 NH1 ARG A 66 9.092 11.688 3.278 1.00 0.00 N ATOM 908 NH2 ARG A 66 7.017 12.351 3.993 1.00 0.00 N ATOM 0 H ARG A 66 7.333 8.265 -0.049 1.00 0.00 H new ATOM 0 HA ARG A 66 8.225 10.506 1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.246 7.690 0.995 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.112 8.824 2.013 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.192 8.305 2.546 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.379 7.121 3.053 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.497 8.390 4.938 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.575 9.388 3.982 1.00 0.00 H new ATOM 0 HE ARG A 66 6.716 9.963 4.598 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.788 10.955 3.141 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.299 12.647 2.999 1.00 0.00 H new ATOM 0 HH21 ARG A 66 6.111 12.132 4.407 1.00 0.00 H new ATOM 0 HH22 ARG A 66 7.231 13.308 3.711 1.00 0.00 H new ATOM 922 N SER A 67 10.778 10.689 0.543 1.00 0.00 N ATOM 923 CA SER A 67 11.899 11.257 -0.196 1.00 0.00 C ATOM 924 C SER A 67 13.227 10.742 0.350 1.00 0.00 C ATOM 925 O SER A 67 13.460 10.881 1.569 1.00 0.00 O ATOM 926 CB SER A 67 11.863 12.785 -0.124 1.00 0.00 C ATOM 927 OG SER A 67 11.060 13.326 -1.158 1.00 0.00 O ATOM 928 OXT SER A 67 14.025 10.203 -0.447 1.00 0.00 O ATOM 0 H SER A 67 10.926 10.623 1.550 1.00 0.00 H new ATOM 0 HA SER A 67 11.810 10.947 -1.237 1.00 0.00 H new ATOM 0 HB2 SER A 67 11.473 13.097 0.845 1.00 0.00 H new ATOM 0 HB3 SER A 67 12.876 13.180 -0.202 1.00 0.00 H new ATOM 0 HG SER A 67 11.052 14.304 -1.089 1.00 0.00 H new