USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 351 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 HIS :FLIP no HD1:sc= -1.9 F(o=-2.7!,f=-1.9) USER MOD Set 1.2: A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00345 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 55:sc= 0.0731 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.597 K(o=-0.6,f=-1.4) USER MOD Single : A 13 ASN :FLIP amide:sc=-0.00723 F(o=-0.53,f=-0.0072) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.17 K(o=-0.17,f=-3.5!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -8.35! C(o=-8.4!,f=-8.7!) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0475 USER MOD Single : A 37 LYS NZ :NH3+ 133:sc= -2.5 (180deg=-4.77!) USER MOD Single : A 39 GLN : amide:sc= -0.189 X(o=-0.19,f=-0.31) USER MOD Single : A 40 GLN : amide:sc= -0.847 K(o=-0.85,f=-2.8!) USER MOD Single : A 50 LYS NZ :NH3+ -166:sc=-0.00436 (180deg=-0.112) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.239 -11.122 7.890 1.00 0.00 N ATOM 2 CA GLY A 1 28.054 -10.936 9.076 1.00 0.00 C ATOM 3 C GLY A 1 27.301 -11.252 10.353 1.00 0.00 C ATOM 4 O GLY A 1 26.958 -12.406 10.610 1.00 0.00 O ATOM 0 H1 GLY A 1 27.799 -10.893 7.044 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.922 -12.111 7.838 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.410 -10.495 7.936 1.00 0.00 H new ATOM 0 HA2 GLY A 1 28.936 -11.574 9.011 1.00 0.00 H new ATOM 0 HA3 GLY A 1 28.408 -9.906 9.112 1.00 0.00 H new ATOM 8 N SER A 2 27.044 -10.224 11.156 1.00 0.00 N ATOM 9 CA SER A 2 26.331 -10.399 12.416 1.00 0.00 C ATOM 10 C SER A 2 25.148 -9.440 12.509 1.00 0.00 C ATOM 11 O SER A 2 24.974 -8.568 11.658 1.00 0.00 O ATOM 12 CB SER A 2 27.278 -10.173 13.597 1.00 0.00 C ATOM 13 OG SER A 2 26.745 -10.721 14.790 1.00 0.00 O ATOM 0 H SER A 2 27.319 -9.262 10.957 1.00 0.00 H new ATOM 0 HA SER A 2 25.952 -11.420 12.452 1.00 0.00 H new ATOM 0 HB2 SER A 2 28.245 -10.629 13.384 1.00 0.00 H new ATOM 0 HB3 SER A 2 27.451 -9.105 13.729 1.00 0.00 H new ATOM 0 HG SER A 2 27.369 -10.565 15.529 1.00 0.00 H new ATOM 19 N SER A 3 24.337 -9.609 13.548 1.00 0.00 N ATOM 20 CA SER A 3 23.167 -8.763 13.751 1.00 0.00 C ATOM 21 C SER A 3 23.582 -7.325 14.048 1.00 0.00 C ATOM 22 O SER A 3 24.768 -7.023 14.175 1.00 0.00 O ATOM 23 CB SER A 3 22.311 -9.306 14.896 1.00 0.00 C ATOM 24 OG SER A 3 22.931 -9.078 16.150 1.00 0.00 O ATOM 0 H SER A 3 24.469 -10.325 14.263 1.00 0.00 H new ATOM 0 HA SER A 3 22.579 -8.771 12.833 1.00 0.00 H new ATOM 0 HB2 SER A 3 21.331 -8.829 14.879 1.00 0.00 H new ATOM 0 HB3 SER A 3 22.148 -10.375 14.757 1.00 0.00 H new ATOM 0 HG SER A 3 22.363 -9.433 16.865 1.00 0.00 H new ATOM 30 N GLY A 4 22.595 -6.441 14.158 1.00 0.00 N ATOM 31 CA GLY A 4 22.876 -5.046 14.440 1.00 0.00 C ATOM 32 C GLY A 4 21.889 -4.109 13.773 1.00 0.00 C ATOM 33 O GLY A 4 22.280 -3.219 13.017 1.00 0.00 O ATOM 0 H GLY A 4 21.605 -6.667 14.057 1.00 0.00 H new ATOM 0 HA2 GLY A 4 22.854 -4.885 15.518 1.00 0.00 H new ATOM 0 HA3 GLY A 4 23.884 -4.806 14.103 1.00 0.00 H new ATOM 37 N SER A 5 20.605 -4.310 14.050 1.00 0.00 N ATOM 38 CA SER A 5 19.557 -3.480 13.467 1.00 0.00 C ATOM 39 C SER A 5 19.790 -2.007 13.788 1.00 0.00 C ATOM 40 O SER A 5 19.591 -1.567 14.920 1.00 0.00 O ATOM 41 CB SER A 5 18.185 -3.915 13.984 1.00 0.00 C ATOM 42 OG SER A 5 17.153 -3.490 13.111 1.00 0.00 O ATOM 0 H SER A 5 20.265 -5.041 14.675 1.00 0.00 H new ATOM 0 HA SER A 5 19.586 -3.608 12.385 1.00 0.00 H new ATOM 0 HB2 SER A 5 18.158 -5.000 14.083 1.00 0.00 H new ATOM 0 HB3 SER A 5 18.019 -3.500 14.978 1.00 0.00 H new ATOM 0 HG SER A 5 16.286 -3.782 13.463 1.00 0.00 H new ATOM 48 N SER A 6 20.214 -1.248 12.781 1.00 0.00 N ATOM 49 CA SER A 6 20.479 0.175 12.956 1.00 0.00 C ATOM 50 C SER A 6 19.301 1.011 12.464 1.00 0.00 C ATOM 51 O SER A 6 19.034 1.083 11.265 1.00 0.00 O ATOM 52 CB SER A 6 21.751 0.574 12.205 1.00 0.00 C ATOM 53 OG SER A 6 22.890 -0.059 12.760 1.00 0.00 O ATOM 0 H SER A 6 20.381 -1.595 11.837 1.00 0.00 H new ATOM 0 HA SER A 6 20.619 0.366 14.020 1.00 0.00 H new ATOM 0 HB2 SER A 6 21.657 0.303 11.154 1.00 0.00 H new ATOM 0 HB3 SER A 6 21.877 1.656 12.245 1.00 0.00 H new ATOM 0 HG SER A 6 22.752 -1.029 12.773 1.00 0.00 H new ATOM 59 N GLY A 7 18.599 1.641 13.401 1.00 0.00 N ATOM 60 CA GLY A 7 17.457 2.463 13.045 1.00 0.00 C ATOM 61 C GLY A 7 16.501 1.753 12.107 1.00 0.00 C ATOM 62 O GLY A 7 16.707 1.737 10.893 1.00 0.00 O ATOM 0 H GLY A 7 18.801 1.597 14.400 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.925 2.752 13.951 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.807 3.382 12.575 1.00 0.00 H new ATOM 66 N LYS A 8 15.452 1.163 12.670 1.00 0.00 N ATOM 67 CA LYS A 8 14.460 0.447 11.877 1.00 0.00 C ATOM 68 C LYS A 8 13.319 1.372 11.468 1.00 0.00 C ATOM 69 O LYS A 8 12.687 2.006 12.314 1.00 0.00 O ATOM 70 CB LYS A 8 13.909 -0.743 12.665 1.00 0.00 C ATOM 71 CG LYS A 8 12.733 -1.428 11.990 1.00 0.00 C ATOM 72 CD LYS A 8 12.049 -2.412 12.925 1.00 0.00 C ATOM 73 CE LYS A 8 12.869 -3.682 13.093 1.00 0.00 C ATOM 74 NZ LYS A 8 12.115 -4.735 13.829 1.00 0.00 N ATOM 0 H LYS A 8 15.267 1.167 13.673 1.00 0.00 H new ATOM 0 HA LYS A 8 14.949 0.082 10.974 1.00 0.00 H new ATOM 0 HB2 LYS A 8 14.707 -1.471 12.813 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.602 -0.402 13.654 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.014 -0.678 11.661 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.078 -1.952 11.099 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.896 -1.945 13.898 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.063 -2.663 12.533 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.158 -4.060 12.112 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.789 -3.452 13.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.707 -5.585 13.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.861 -4.384 14.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.249 -4.973 13.304 1.00 0.00 H new ATOM 88 N LYS A 9 13.058 1.445 10.167 1.00 0.00 N ATOM 89 CA LYS A 9 11.991 2.291 9.646 1.00 0.00 C ATOM 90 C LYS A 9 11.500 1.777 8.296 1.00 0.00 C ATOM 91 O LYS A 9 12.297 1.397 7.440 1.00 0.00 O ATOM 92 CB LYS A 9 12.478 3.735 9.508 1.00 0.00 C ATOM 93 CG LYS A 9 11.356 4.758 9.507 1.00 0.00 C ATOM 94 CD LYS A 9 11.855 6.134 9.915 1.00 0.00 C ATOM 95 CE LYS A 9 10.960 7.236 9.369 1.00 0.00 C ATOM 96 NZ LYS A 9 11.414 8.586 9.805 1.00 0.00 N ATOM 0 H LYS A 9 13.572 0.928 9.454 1.00 0.00 H new ATOM 0 HA LYS A 9 11.160 2.261 10.351 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.162 3.959 10.327 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.047 3.831 8.583 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.912 4.811 8.513 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.570 4.438 10.191 1.00 0.00 H new ATOM 0 HD2 LYS A 9 11.894 6.201 11.002 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.872 6.276 9.551 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.951 7.190 8.280 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.936 7.071 9.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.778 9.310 9.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.399 8.639 10.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.382 8.754 9.464 1.00 0.00 H new ATOM 110 N ASN A 10 10.184 1.772 8.114 1.00 0.00 N ATOM 111 CA ASN A 10 9.587 1.306 6.867 1.00 0.00 C ATOM 112 C ASN A 10 9.056 2.478 6.047 1.00 0.00 C ATOM 113 O ASN A 10 8.588 3.482 6.584 1.00 0.00 O ATOM 114 CB ASN A 10 8.455 0.317 7.157 1.00 0.00 C ATOM 115 CG ASN A 10 8.942 -0.921 7.884 1.00 0.00 C ATOM 116 OD1 ASN A 10 9.540 -0.831 8.956 1.00 0.00 O ATOM 117 ND2 ASN A 10 8.688 -2.087 7.302 1.00 0.00 N ATOM 0 H ASN A 10 9.511 2.085 8.813 1.00 0.00 H new ATOM 0 HA ASN A 10 10.361 0.802 6.289 1.00 0.00 H new ATOM 0 HB2 ASN A 10 7.690 0.810 7.757 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.984 0.023 6.219 1.00 0.00 H new ATOM 0 HD21 ASN A 10 8.992 -2.955 7.744 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.189 -2.115 6.413 1.00 0.00 H new ATOM 124 N PRO A 11 9.128 2.348 4.714 1.00 0.00 N ATOM 125 CA PRO A 11 8.658 3.385 3.791 1.00 0.00 C ATOM 126 C PRO A 11 7.139 3.519 3.794 1.00 0.00 C ATOM 127 O PRO A 11 6.588 4.462 3.226 1.00 0.00 O ATOM 128 CB PRO A 11 9.149 2.895 2.427 1.00 0.00 C ATOM 129 CG PRO A 11 9.270 1.418 2.576 1.00 0.00 C ATOM 130 CD PRO A 11 9.673 1.178 4.005 1.00 0.00 C ATOM 0 HA PRO A 11 9.031 4.372 4.064 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.446 3.157 1.636 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.106 3.346 2.165 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.325 0.924 2.349 1.00 0.00 H new ATOM 0 HG3 PRO A 11 10.014 1.016 1.888 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.258 0.246 4.389 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.756 1.112 4.112 1.00 0.00 H new ATOM 138 N CYS A 12 6.467 2.571 4.438 1.00 0.00 N ATOM 139 CA CYS A 12 5.011 2.582 4.515 1.00 0.00 C ATOM 140 C CYS A 12 4.518 3.794 5.301 1.00 0.00 C ATOM 141 O CYS A 12 3.400 4.265 5.098 1.00 0.00 O ATOM 142 CB CYS A 12 4.504 1.295 5.169 1.00 0.00 C ATOM 143 SG CYS A 12 4.311 -0.100 4.014 1.00 0.00 S ATOM 0 H CYS A 12 6.908 1.784 4.915 1.00 0.00 H new ATOM 0 HA CYS A 12 4.618 2.644 3.500 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.196 1.005 5.960 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.543 1.495 5.644 1.00 0.00 H new ATOM 148 N ASN A 13 5.361 4.292 6.200 1.00 0.00 N ATOM 149 CA ASN A 13 5.011 5.449 7.017 1.00 0.00 C ATOM 150 C ASN A 13 6.074 6.537 6.902 1.00 0.00 C ATOM 151 O ASN A 13 6.087 7.490 7.681 1.00 0.00 O ATOM 152 CB ASN A 13 4.845 5.034 8.480 1.00 0.00 C ATOM 153 CG ASN A 13 6.140 4.531 9.089 1.00 0.00 C ATOM 154 OD1 ASN A 13 6.555 3.334 8.691 1.00 0.00 O flip ATOM 155 ND2 ASN A 13 6.760 5.212 9.906 1.00 0.00 N flip ATOM 0 H ASN A 13 6.290 3.913 6.381 1.00 0.00 H new ATOM 0 HA ASN A 13 4.066 5.850 6.651 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.482 5.884 9.057 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.087 4.254 8.550 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.403 6.127 10.183 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.630 4.862 10.306 1.00 0.00 H new ATOM 162 N ALA A 14 6.963 6.388 5.926 1.00 0.00 N ATOM 163 CA ALA A 14 8.028 7.359 5.708 1.00 0.00 C ATOM 164 C ALA A 14 7.762 8.194 4.460 1.00 0.00 C ATOM 165 O ALA A 14 7.813 9.423 4.502 1.00 0.00 O ATOM 166 CB ALA A 14 9.371 6.653 5.596 1.00 0.00 C ATOM 0 H ALA A 14 6.967 5.604 5.273 1.00 0.00 H new ATOM 0 HA ALA A 14 8.054 8.032 6.565 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.157 7.390 5.433 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.572 6.105 6.517 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.347 5.957 4.758 1.00 0.00 H new ATOM 172 N GLU A 15 7.479 7.519 3.350 1.00 0.00 N ATOM 173 CA GLU A 15 7.207 8.200 2.090 1.00 0.00 C ATOM 174 C GLU A 15 5.882 7.733 1.494 1.00 0.00 C ATOM 175 O GLU A 15 5.151 8.516 0.888 1.00 0.00 O ATOM 176 CB GLU A 15 8.343 7.953 1.095 1.00 0.00 C ATOM 177 CG GLU A 15 8.225 8.772 -0.179 1.00 0.00 C ATOM 178 CD GLU A 15 9.534 8.860 -0.939 1.00 0.00 C ATOM 179 OE1 GLU A 15 10.600 8.759 -0.296 1.00 0.00 O ATOM 180 OE2 GLU A 15 9.493 9.030 -2.175 1.00 0.00 O ATOM 0 H GLU A 15 7.432 6.501 3.298 1.00 0.00 H new ATOM 0 HA GLU A 15 7.138 9.269 2.292 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.293 8.182 1.577 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.364 6.894 0.836 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.465 8.329 -0.822 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.885 9.777 0.070 1.00 0.00 H new ATOM 187 N PHE A 16 5.581 6.451 1.670 1.00 0.00 N ATOM 188 CA PHE A 16 4.346 5.877 1.148 1.00 0.00 C ATOM 189 C PHE A 16 3.223 5.978 2.176 1.00 0.00 C ATOM 190 O PHE A 16 2.219 5.273 2.084 1.00 0.00 O ATOM 191 CB PHE A 16 4.564 4.414 0.756 1.00 0.00 C ATOM 192 CG PHE A 16 5.538 4.235 -0.373 1.00 0.00 C ATOM 193 CD1 PHE A 16 6.898 4.400 -0.165 1.00 0.00 C ATOM 194 CD2 PHE A 16 5.094 3.901 -1.642 1.00 0.00 C ATOM 195 CE1 PHE A 16 7.796 4.236 -1.202 1.00 0.00 C ATOM 196 CE2 PHE A 16 5.988 3.735 -2.683 1.00 0.00 C ATOM 197 CZ PHE A 16 7.341 3.902 -2.463 1.00 0.00 C ATOM 0 H PHE A 16 6.175 5.790 2.170 1.00 0.00 H new ATOM 0 HA PHE A 16 4.057 6.444 0.263 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.922 3.863 1.625 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.607 3.976 0.473 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.260 4.660 0.819 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.037 3.769 -1.820 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.853 4.369 -1.027 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.629 3.475 -3.668 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.042 3.772 -3.275 1.00 0.00 H new ATOM 207 N GLN A 17 3.402 6.860 3.154 1.00 0.00 N ATOM 208 CA GLN A 17 2.404 7.053 4.201 1.00 0.00 C ATOM 209 C GLN A 17 1.073 7.499 3.607 1.00 0.00 C ATOM 210 O GLN A 17 0.008 7.169 4.128 1.00 0.00 O ATOM 211 CB GLN A 17 2.895 8.084 5.218 1.00 0.00 C ATOM 212 CG GLN A 17 2.761 9.521 4.741 1.00 0.00 C ATOM 213 CD GLN A 17 3.643 10.479 5.517 1.00 0.00 C ATOM 214 OE1 GLN A 17 4.585 11.054 4.972 1.00 0.00 O ATOM 215 NE2 GLN A 17 3.342 10.655 6.799 1.00 0.00 N ATOM 0 H GLN A 17 4.228 7.452 3.244 1.00 0.00 H new ATOM 0 HA GLN A 17 2.253 6.099 4.706 1.00 0.00 H new ATOM 0 HB2 GLN A 17 2.334 7.964 6.145 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.941 7.883 5.450 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.017 9.574 3.683 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.721 9.835 4.833 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.552 10.158 7.210 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.901 11.287 7.372 1.00 0.00 H new ATOM 224 N ASN A 18 1.140 8.253 2.515 1.00 0.00 N ATOM 225 CA ASN A 18 -0.061 8.747 1.851 1.00 0.00 C ATOM 226 C ASN A 18 -0.504 7.791 0.747 1.00 0.00 C ATOM 227 O ASN A 18 -1.161 8.195 -0.212 1.00 0.00 O ATOM 228 CB ASN A 18 0.189 10.138 1.266 1.00 0.00 C ATOM 229 CG ASN A 18 1.126 10.104 0.074 1.00 0.00 C ATOM 230 OD1 ASN A 18 1.898 9.160 -0.096 1.00 0.00 O ATOM 231 ND2 ASN A 18 1.062 11.136 -0.759 1.00 0.00 N ATOM 0 H ASN A 18 2.014 8.536 2.071 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.856 8.811 2.594 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.761 10.579 0.965 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.610 10.783 2.037 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.668 11.168 -1.579 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.407 11.897 -0.579 1.00 0.00 H new ATOM 238 N PHE A 19 -0.140 6.521 0.891 1.00 0.00 N ATOM 239 CA PHE A 19 -0.500 5.507 -0.093 1.00 0.00 C ATOM 240 C PHE A 19 -1.615 4.608 0.434 1.00 0.00 C ATOM 241 O PHE A 19 -2.726 4.601 -0.097 1.00 0.00 O ATOM 242 CB PHE A 19 0.723 4.662 -0.456 1.00 0.00 C ATOM 243 CG PHE A 19 0.593 3.954 -1.775 1.00 0.00 C ATOM 244 CD1 PHE A 19 -0.505 3.152 -2.040 1.00 0.00 C ATOM 245 CD2 PHE A 19 1.568 4.092 -2.749 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.627 2.499 -3.252 1.00 0.00 C ATOM 247 CE2 PHE A 19 1.452 3.442 -3.964 1.00 0.00 C ATOM 248 CZ PHE A 19 0.352 2.646 -4.216 1.00 0.00 C ATOM 0 H PHE A 19 0.404 6.170 1.679 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.860 6.016 -0.987 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.603 5.304 -0.483 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.890 3.924 0.328 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.274 3.036 -1.291 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.429 4.715 -2.557 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.487 1.874 -3.445 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.220 3.557 -4.714 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.257 2.139 -5.165 1.00 0.00 H new ATOM 258 N CYS A 20 -1.310 3.851 1.482 1.00 0.00 N ATOM 259 CA CYS A 20 -2.284 2.947 2.082 1.00 0.00 C ATOM 260 C CYS A 20 -3.304 3.720 2.913 1.00 0.00 C ATOM 261 O CYS A 20 -3.114 3.927 4.112 1.00 0.00 O ATOM 262 CB CYS A 20 -1.577 1.910 2.958 1.00 0.00 C ATOM 263 SG CYS A 20 0.019 1.339 2.292 1.00 0.00 S ATOM 0 H CYS A 20 -0.396 3.845 1.934 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.811 2.435 1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.414 2.337 3.948 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.234 1.050 3.086 1.00 0.00 H new ATOM 268 N ILE A 21 -4.385 4.144 2.267 1.00 0.00 N ATOM 269 CA ILE A 21 -5.435 4.893 2.947 1.00 0.00 C ATOM 270 C ILE A 21 -6.099 4.050 4.030 1.00 0.00 C ATOM 271 O ILE A 21 -6.046 4.387 5.213 1.00 0.00 O ATOM 272 CB ILE A 21 -6.512 5.376 1.957 1.00 0.00 C ATOM 273 CG1 ILE A 21 -5.884 6.263 0.879 1.00 0.00 C ATOM 274 CG2 ILE A 21 -7.610 6.127 2.695 1.00 0.00 C ATOM 275 CD1 ILE A 21 -6.781 6.485 -0.318 1.00 0.00 C ATOM 0 H ILE A 21 -4.557 3.982 1.275 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.958 5.759 3.406 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.956 4.506 1.472 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.630 7.228 1.317 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.951 5.809 0.545 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.364 6.462 1.983 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.072 5.467 3.429 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.182 6.991 3.203 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.272 7.122 -1.041 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.015 5.526 -0.780 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.704 6.967 0.004 1.00 0.00 H new ATOM 287 N HIS A 22 -6.722 2.950 3.618 1.00 0.00 N ATOM 288 CA HIS A 22 -7.394 2.056 4.554 1.00 0.00 C ATOM 289 C HIS A 22 -6.948 0.612 4.342 1.00 0.00 C ATOM 290 O HIS A 22 -7.524 -0.113 3.533 1.00 0.00 O ATOM 291 CB HIS A 22 -8.911 2.162 4.394 1.00 0.00 C ATOM 292 CG HIS A 22 -9.439 3.548 4.606 1.00 0.00 C ATOM 293 ND1 HIS A 22 -10.191 4.340 3.806 1.00 0.00 N flip ATOM 294 CD2 HIS A 22 -9.208 4.275 5.754 1.00 0.00 C flip ATOM 295 CE1 HIS A 22 -10.399 5.518 4.480 1.00 0.00 C flip ATOM 296 NE2 HIS A 22 -9.796 5.453 5.653 1.00 0.00 N flip ATOM 0 H HIS A 22 -6.775 2.657 2.643 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.121 2.357 5.565 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.187 1.825 3.395 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.391 1.487 5.102 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.635 3.934 6.604 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.964 6.361 4.111 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.786 6.188 6.361 1.00 0.00 H new ATOM 305 N GLY A 23 -5.917 0.202 5.076 1.00 0.00 N ATOM 306 CA GLY A 23 -5.412 -1.152 4.952 1.00 0.00 C ATOM 307 C GLY A 23 -4.060 -1.329 5.615 1.00 0.00 C ATOM 308 O GLY A 23 -3.416 -0.352 5.995 1.00 0.00 O ATOM 0 H GLY A 23 -5.424 0.783 5.753 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.125 -1.845 5.398 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.332 -1.412 3.896 1.00 0.00 H new ATOM 312 N GLU A 24 -3.629 -2.579 5.754 1.00 0.00 N ATOM 313 CA GLU A 24 -2.346 -2.879 6.378 1.00 0.00 C ATOM 314 C GLU A 24 -1.211 -2.779 5.363 1.00 0.00 C ATOM 315 O GLU A 24 -1.251 -3.408 4.305 1.00 0.00 O ATOM 316 CB GLU A 24 -2.370 -4.279 6.997 1.00 0.00 C ATOM 317 CG GLU A 24 -1.305 -4.492 8.060 1.00 0.00 C ATOM 318 CD GLU A 24 -0.988 -5.958 8.281 1.00 0.00 C ATOM 319 OE1 GLU A 24 -0.337 -6.564 7.404 1.00 0.00 O ATOM 320 OE2 GLU A 24 -1.390 -6.500 9.332 1.00 0.00 O ATOM 0 H GLU A 24 -4.149 -3.399 5.443 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.173 -2.145 7.165 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.351 -4.456 7.437 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.237 -5.019 6.208 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.395 -3.967 7.768 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.640 -4.051 8.999 1.00 0.00 H new ATOM 327 N CYS A 25 -0.199 -1.983 5.693 1.00 0.00 N ATOM 328 CA CYS A 25 0.947 -1.798 4.812 1.00 0.00 C ATOM 329 C CYS A 25 2.103 -2.704 5.225 1.00 0.00 C ATOM 330 O CYS A 25 2.402 -2.846 6.411 1.00 0.00 O ATOM 331 CB CYS A 25 1.399 -0.336 4.828 1.00 0.00 C ATOM 332 SG CYS A 25 2.377 0.156 3.372 1.00 0.00 S ATOM 0 H CYS A 25 -0.150 -1.456 6.565 1.00 0.00 H new ATOM 0 HA CYS A 25 0.642 -2.066 3.800 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.519 0.304 4.895 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.991 -0.160 5.726 1.00 0.00 H new ATOM 337 N LYS A 26 2.751 -3.315 4.239 1.00 0.00 N ATOM 338 CA LYS A 26 3.876 -4.206 4.498 1.00 0.00 C ATOM 339 C LYS A 26 4.963 -4.031 3.443 1.00 0.00 C ATOM 340 O LYS A 26 4.806 -4.460 2.299 1.00 0.00 O ATOM 341 CB LYS A 26 3.404 -5.661 4.524 1.00 0.00 C ATOM 342 CG LYS A 26 4.415 -6.617 5.134 1.00 0.00 C ATOM 343 CD LYS A 26 4.429 -6.522 6.650 1.00 0.00 C ATOM 344 CE LYS A 26 5.676 -7.164 7.238 1.00 0.00 C ATOM 345 NZ LYS A 26 6.856 -6.260 7.156 1.00 0.00 N ATOM 0 H LYS A 26 2.516 -3.209 3.252 1.00 0.00 H new ATOM 0 HA LYS A 26 4.295 -3.949 5.471 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.473 -5.722 5.087 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.182 -5.981 3.506 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.178 -7.638 4.835 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.409 -6.394 4.745 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.381 -5.475 6.950 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.542 -7.010 7.054 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.492 -7.428 8.280 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.892 -8.092 6.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.686 -6.734 7.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.047 -6.028 6.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.660 -5.385 7.683 1.00 0.00 H new ATOM 359 N TYR A 27 6.065 -3.401 3.834 1.00 0.00 N ATOM 360 CA TYR A 27 7.178 -3.169 2.920 1.00 0.00 C ATOM 361 C TYR A 27 7.928 -4.467 2.636 1.00 0.00 C ATOM 362 O TYR A 27 8.391 -5.143 3.555 1.00 0.00 O ATOM 363 CB TYR A 27 8.136 -2.130 3.504 1.00 0.00 C ATOM 364 CG TYR A 27 9.397 -1.944 2.690 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.346 -1.433 1.400 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.640 -2.280 3.213 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.495 -1.262 0.653 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.795 -2.112 2.474 1.00 0.00 C ATOM 369 CZ TYR A 27 11.717 -1.603 1.194 1.00 0.00 C ATOM 370 OH TYR A 27 12.864 -1.434 0.454 1.00 0.00 O ATOM 0 H TYR A 27 6.212 -3.042 4.777 1.00 0.00 H new ATOM 0 HA TYR A 27 6.773 -2.792 1.981 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.619 -1.174 3.581 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.408 -2.427 4.517 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.391 -1.164 0.973 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.704 -2.679 4.214 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.437 -0.864 -0.349 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.753 -2.377 2.896 1.00 0.00 H new ATOM 0 HH TYR A 27 13.639 -1.721 0.981 1.00 0.00 H new ATOM 380 N ILE A 28 8.044 -4.807 1.357 1.00 0.00 N ATOM 381 CA ILE A 28 8.740 -6.022 0.950 1.00 0.00 C ATOM 382 C ILE A 28 10.232 -5.766 0.766 1.00 0.00 C ATOM 383 O ILE A 28 10.630 -4.873 0.019 1.00 0.00 O ATOM 384 CB ILE A 28 8.162 -6.590 -0.359 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.635 -6.490 -0.354 1.00 0.00 C ATOM 386 CG2 ILE A 28 8.603 -8.033 -0.551 1.00 0.00 C ATOM 387 CD1 ILE A 28 5.979 -7.322 0.725 1.00 0.00 C ATOM 0 H ILE A 28 7.665 -4.259 0.585 1.00 0.00 H new ATOM 0 HA ILE A 28 8.595 -6.751 1.748 1.00 0.00 H new ATOM 0 HB ILE A 28 8.543 -6.000 -1.193 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.348 -5.447 -0.222 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.255 -6.805 -1.326 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.186 -8.420 -1.481 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.691 -8.078 -0.595 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.248 -8.636 0.285 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.897 -7.203 0.669 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.236 -8.372 0.582 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.330 -6.992 1.703 1.00 0.00 H new ATOM 399 N GLU A 29 11.052 -6.557 1.451 1.00 0.00 N ATOM 400 CA GLU A 29 12.500 -6.415 1.361 1.00 0.00 C ATOM 401 C GLU A 29 13.053 -7.213 0.183 1.00 0.00 C ATOM 402 O GLU A 29 13.689 -6.658 -0.714 1.00 0.00 O ATOM 403 CB GLU A 29 13.162 -6.879 2.660 1.00 0.00 C ATOM 404 CG GLU A 29 14.470 -6.169 2.964 1.00 0.00 C ATOM 405 CD GLU A 29 15.648 -6.775 2.226 1.00 0.00 C ATOM 406 OE1 GLU A 29 15.941 -7.967 2.455 1.00 0.00 O ATOM 407 OE2 GLU A 29 16.276 -6.057 1.420 1.00 0.00 O ATOM 0 H GLU A 29 10.738 -7.302 2.073 1.00 0.00 H new ATOM 0 HA GLU A 29 12.727 -5.361 1.202 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.471 -6.719 3.487 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.346 -7.952 2.601 1.00 0.00 H new ATOM 0 HG2 GLU A 29 14.379 -5.117 2.694 1.00 0.00 H new ATOM 0 HG3 GLU A 29 14.659 -6.208 4.037 1.00 0.00 H new ATOM 414 N HIS A 30 12.805 -8.519 0.192 1.00 0.00 N ATOM 415 CA HIS A 30 13.277 -9.394 -0.876 1.00 0.00 C ATOM 416 C HIS A 30 12.934 -8.815 -2.245 1.00 0.00 C ATOM 417 O HIS A 30 13.545 -9.172 -3.253 1.00 0.00 O ATOM 418 CB HIS A 30 12.664 -10.787 -0.730 1.00 0.00 C ATOM 419 CG HIS A 30 11.280 -10.894 -1.291 1.00 0.00 C ATOM 420 ND1 HIS A 30 10.157 -10.470 -0.611 1.00 0.00 N ATOM 421 CD2 HIS A 30 10.840 -11.380 -2.475 1.00 0.00 C ATOM 422 CE1 HIS A 30 9.087 -10.692 -1.352 1.00 0.00 C ATOM 423 NE2 HIS A 30 9.473 -11.243 -2.489 1.00 0.00 N ATOM 0 H HIS A 30 12.280 -8.995 0.926 1.00 0.00 H new ATOM 0 HA HIS A 30 14.361 -9.472 -0.796 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.307 -11.512 -1.230 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.641 -11.056 0.326 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.450 -11.798 -3.262 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.069 -10.462 -1.075 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.857 -11.521 -3.253 1.00 0.00 H new ATOM 432 N LEU A 31 11.952 -7.920 -2.274 1.00 0.00 N ATOM 433 CA LEU A 31 11.527 -7.292 -3.520 1.00 0.00 C ATOM 434 C LEU A 31 11.708 -5.779 -3.456 1.00 0.00 C ATOM 435 O LEU A 31 11.493 -5.076 -4.444 1.00 0.00 O ATOM 436 CB LEU A 31 10.063 -7.630 -3.811 1.00 0.00 C ATOM 437 CG LEU A 31 9.816 -8.910 -4.609 1.00 0.00 C ATOM 438 CD1 LEU A 31 8.326 -9.201 -4.703 1.00 0.00 C ATOM 439 CD2 LEU A 31 10.429 -8.800 -5.997 1.00 0.00 C ATOM 0 H LEU A 31 11.436 -7.613 -1.449 1.00 0.00 H new ATOM 0 HA LEU A 31 12.150 -7.681 -4.325 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.534 -7.710 -2.861 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.619 -6.796 -4.354 1.00 0.00 H new ATOM 0 HG LEU A 31 10.295 -9.739 -4.087 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.169 -10.116 -5.275 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.915 -9.324 -3.701 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.824 -8.372 -5.201 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.243 -9.720 -6.551 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.980 -7.960 -6.528 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.504 -8.640 -5.909 1.00 0.00 H new ATOM 451 N GLU A 32 12.107 -5.284 -2.288 1.00 0.00 N ATOM 452 CA GLU A 32 12.319 -3.854 -2.098 1.00 0.00 C ATOM 453 C GLU A 32 11.161 -3.050 -2.682 1.00 0.00 C ATOM 454 O GLU A 32 11.370 -2.043 -3.358 1.00 0.00 O ATOM 455 CB GLU A 32 13.635 -3.419 -2.747 1.00 0.00 C ATOM 456 CG GLU A 32 14.836 -4.230 -2.289 1.00 0.00 C ATOM 457 CD GLU A 32 16.145 -3.689 -2.830 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.275 -3.580 -4.067 1.00 0.00 O ATOM 459 OE2 GLU A 32 17.039 -3.375 -2.017 1.00 0.00 O ATOM 0 H GLU A 32 12.290 -5.852 -1.460 1.00 0.00 H new ATOM 0 HA GLU A 32 12.370 -3.660 -1.027 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.542 -3.503 -3.830 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.811 -2.367 -2.523 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.872 -4.236 -1.200 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.715 -5.265 -2.609 1.00 0.00 H new ATOM 466 N ALA A 33 9.940 -3.503 -2.416 1.00 0.00 N ATOM 467 CA ALA A 33 8.749 -2.826 -2.914 1.00 0.00 C ATOM 468 C ALA A 33 7.675 -2.741 -1.835 1.00 0.00 C ATOM 469 O ALA A 33 7.405 -3.717 -1.135 1.00 0.00 O ATOM 470 CB ALA A 33 8.210 -3.542 -4.143 1.00 0.00 C ATOM 0 H ALA A 33 9.750 -4.336 -1.859 1.00 0.00 H new ATOM 0 HA ALA A 33 9.028 -1.810 -3.193 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.321 -3.026 -4.504 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.970 -3.546 -4.924 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.953 -4.569 -3.882 1.00 0.00 H new ATOM 476 N VAL A 34 7.065 -1.567 -1.704 1.00 0.00 N ATOM 477 CA VAL A 34 6.020 -1.355 -0.710 1.00 0.00 C ATOM 478 C VAL A 34 4.647 -1.704 -1.273 1.00 0.00 C ATOM 479 O VAL A 34 4.356 -1.439 -2.440 1.00 0.00 O ATOM 480 CB VAL A 34 6.004 0.104 -0.215 1.00 0.00 C ATOM 481 CG1 VAL A 34 5.789 1.060 -1.379 1.00 0.00 C ATOM 482 CG2 VAL A 34 4.931 0.294 0.846 1.00 0.00 C ATOM 0 H VAL A 34 7.277 -0.748 -2.274 1.00 0.00 H new ATOM 0 HA VAL A 34 6.243 -2.013 0.129 1.00 0.00 H new ATOM 0 HB VAL A 34 6.971 0.328 0.235 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.781 2.086 -1.011 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.596 0.941 -2.102 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.836 0.839 -1.860 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.934 1.330 1.185 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.955 0.052 0.424 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.134 -0.364 1.691 1.00 0.00 H new ATOM 492 N THR A 35 3.804 -2.301 -0.436 1.00 0.00 N ATOM 493 CA THR A 35 2.461 -2.688 -0.850 1.00 0.00 C ATOM 494 C THR A 35 1.430 -2.305 0.205 1.00 0.00 C ATOM 495 O THR A 35 1.771 -2.064 1.364 1.00 0.00 O ATOM 496 CB THR A 35 2.370 -4.202 -1.116 1.00 0.00 C ATOM 497 OG1 THR A 35 1.102 -4.521 -1.700 1.00 0.00 O ATOM 498 CG2 THR A 35 2.552 -4.990 0.173 1.00 0.00 C ATOM 0 H THR A 35 4.028 -2.527 0.533 1.00 0.00 H new ATOM 0 HA THR A 35 2.247 -2.151 -1.774 1.00 0.00 H new ATOM 0 HB THR A 35 3.168 -4.476 -1.807 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.052 -5.485 -1.868 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.484 -6.057 -0.040 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.529 -4.767 0.601 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.773 -4.711 0.883 1.00 0.00 H new ATOM 506 N CYS A 36 0.166 -2.252 -0.202 1.00 0.00 N ATOM 507 CA CYS A 36 -0.917 -1.899 0.708 1.00 0.00 C ATOM 508 C CYS A 36 -2.021 -2.953 0.675 1.00 0.00 C ATOM 509 O CYS A 36 -2.748 -3.076 -0.311 1.00 0.00 O ATOM 510 CB CYS A 36 -1.493 -0.530 0.342 1.00 0.00 C ATOM 511 SG CYS A 36 -0.272 0.822 0.370 1.00 0.00 S ATOM 0 H CYS A 36 -0.133 -2.449 -1.157 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.510 -1.856 1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.933 -0.587 -0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.300 -0.291 1.034 1.00 0.00 H new ATOM 516 N LYS A 37 -2.140 -3.711 1.760 1.00 0.00 N ATOM 517 CA LYS A 37 -3.154 -4.753 1.857 1.00 0.00 C ATOM 518 C LYS A 37 -4.531 -4.150 2.115 1.00 0.00 C ATOM 519 O LYS A 37 -4.696 -3.305 2.996 1.00 0.00 O ATOM 520 CB LYS A 37 -2.800 -5.736 2.976 1.00 0.00 C ATOM 521 CG LYS A 37 -1.685 -6.699 2.608 1.00 0.00 C ATOM 522 CD LYS A 37 -2.230 -7.967 1.972 1.00 0.00 C ATOM 523 CE LYS A 37 -2.803 -7.695 0.590 1.00 0.00 C ATOM 524 NZ LYS A 37 -4.247 -7.335 0.649 1.00 0.00 N ATOM 0 H LYS A 37 -1.546 -3.623 2.585 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.182 -5.287 0.907 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.506 -5.174 3.862 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.690 -6.307 3.241 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.996 -6.212 1.918 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.115 -6.955 3.501 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.435 -8.709 1.898 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.004 -8.392 2.611 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.246 -6.885 0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -2.674 -8.577 -0.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.420 -6.495 0.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.817 -8.129 0.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.514 -7.130 1.633 1.00 0.00 H new ATOM 538 N CYS A 38 -5.519 -4.589 1.341 1.00 0.00 N ATOM 539 CA CYS A 38 -6.882 -4.093 1.486 1.00 0.00 C ATOM 540 C CYS A 38 -7.767 -5.127 2.176 1.00 0.00 C ATOM 541 O CYS A 38 -7.822 -6.285 1.762 1.00 0.00 O ATOM 542 CB CYS A 38 -7.466 -3.738 0.117 1.00 0.00 C ATOM 543 SG CYS A 38 -6.295 -2.895 -0.996 1.00 0.00 S ATOM 0 H CYS A 38 -5.400 -5.287 0.607 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.852 -3.196 2.105 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.815 -4.651 -0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.338 -3.100 0.260 1.00 0.00 H new ATOM 548 N GLN A 39 -8.457 -4.700 3.228 1.00 0.00 N ATOM 549 CA GLN A 39 -9.338 -5.589 3.975 1.00 0.00 C ATOM 550 C GLN A 39 -10.467 -6.107 3.090 1.00 0.00 C ATOM 551 O GLN A 39 -10.517 -5.811 1.896 1.00 0.00 O ATOM 552 CB GLN A 39 -9.919 -4.863 5.190 1.00 0.00 C ATOM 553 CG GLN A 39 -8.972 -4.811 6.378 1.00 0.00 C ATOM 554 CD GLN A 39 -8.620 -6.188 6.905 1.00 0.00 C ATOM 555 OE1 GLN A 39 -7.563 -6.734 6.589 1.00 0.00 O ATOM 556 NE2 GLN A 39 -9.507 -6.757 7.713 1.00 0.00 N ATOM 0 H GLN A 39 -8.423 -3.744 3.582 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.749 -6.440 4.316 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.184 -3.846 4.902 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -10.841 -5.359 5.493 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.058 -4.293 6.087 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -9.429 -4.226 7.177 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.370 -6.267 7.948 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -9.325 -7.684 8.099 1.00 0.00 H new ATOM 565 N GLN A 40 -11.369 -6.882 3.683 1.00 0.00 N ATOM 566 CA GLN A 40 -12.496 -7.442 2.946 1.00 0.00 C ATOM 567 C GLN A 40 -13.385 -6.336 2.388 1.00 0.00 C ATOM 568 O GLN A 40 -13.851 -6.416 1.252 1.00 0.00 O ATOM 569 CB GLN A 40 -13.316 -8.364 3.851 1.00 0.00 C ATOM 570 CG GLN A 40 -14.396 -9.138 3.112 1.00 0.00 C ATOM 571 CD GLN A 40 -15.691 -8.359 2.987 1.00 0.00 C ATOM 572 OE1 GLN A 40 -15.949 -7.434 3.758 1.00 0.00 O ATOM 573 NE2 GLN A 40 -16.512 -8.728 2.011 1.00 0.00 N ATOM 0 H GLN A 40 -11.342 -7.136 4.670 1.00 0.00 H new ATOM 0 HA GLN A 40 -12.101 -8.021 2.111 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -12.645 -9.070 4.340 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -13.781 -7.769 4.637 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -14.035 -9.397 2.117 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -14.589 -10.075 3.635 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -16.258 -9.500 1.395 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -17.397 -8.239 1.877 1.00 0.00 H new ATOM 582 N GLU A 41 -13.616 -5.305 3.195 1.00 0.00 N ATOM 583 CA GLU A 41 -14.450 -4.183 2.780 1.00 0.00 C ATOM 584 C GLU A 41 -13.763 -3.367 1.689 1.00 0.00 C ATOM 585 O GLU A 41 -14.392 -2.966 0.709 1.00 0.00 O ATOM 586 CB GLU A 41 -14.769 -3.286 3.978 1.00 0.00 C ATOM 587 CG GLU A 41 -15.362 -4.036 5.159 1.00 0.00 C ATOM 588 CD GLU A 41 -15.973 -3.108 6.192 1.00 0.00 C ATOM 589 OE1 GLU A 41 -17.159 -2.749 6.040 1.00 0.00 O ATOM 590 OE2 GLU A 41 -15.263 -2.742 7.152 1.00 0.00 O ATOM 0 H GLU A 41 -13.238 -5.224 4.139 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.380 -4.585 2.377 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.856 -2.784 4.299 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.467 -2.509 3.664 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -16.125 -4.727 4.800 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -14.584 -4.637 5.631 1.00 0.00 H new ATOM 597 N TYR A 42 -12.469 -3.126 1.866 1.00 0.00 N ATOM 598 CA TYR A 42 -11.696 -2.356 0.899 1.00 0.00 C ATOM 599 C TYR A 42 -11.123 -3.262 -0.187 1.00 0.00 C ATOM 600 O TYR A 42 -11.134 -4.487 -0.059 1.00 0.00 O ATOM 601 CB TYR A 42 -10.563 -1.605 1.601 1.00 0.00 C ATOM 602 CG TYR A 42 -11.043 -0.632 2.654 1.00 0.00 C ATOM 603 CD1 TYR A 42 -11.373 0.676 2.321 1.00 0.00 C ATOM 604 CD2 TYR A 42 -11.168 -1.021 3.982 1.00 0.00 C ATOM 605 CE1 TYR A 42 -11.811 1.569 3.280 1.00 0.00 C ATOM 606 CE2 TYR A 42 -11.608 -0.135 4.948 1.00 0.00 C ATOM 607 CZ TYR A 42 -11.927 1.158 4.592 1.00 0.00 C ATOM 608 OH TYR A 42 -12.365 2.044 5.549 1.00 0.00 O ATOM 0 H TYR A 42 -11.933 -3.453 2.670 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.365 -1.635 0.430 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.892 -2.328 2.065 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -9.981 -1.063 0.856 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.286 1.000 1.295 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.917 -2.033 4.265 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.061 2.583 3.004 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -11.701 -0.454 5.976 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.391 1.597 6.421 1.00 0.00 H new ATOM 618 N PHE A 43 -10.624 -2.651 -1.256 1.00 0.00 N ATOM 619 CA PHE A 43 -10.047 -3.401 -2.365 1.00 0.00 C ATOM 620 C PHE A 43 -9.158 -2.506 -3.223 1.00 0.00 C ATOM 621 O PHE A 43 -9.077 -1.298 -3.003 1.00 0.00 O ATOM 622 CB PHE A 43 -11.154 -4.014 -3.225 1.00 0.00 C ATOM 623 CG PHE A 43 -12.319 -3.092 -3.449 1.00 0.00 C ATOM 624 CD1 PHE A 43 -13.276 -2.913 -2.463 1.00 0.00 C ATOM 625 CD2 PHE A 43 -12.456 -2.405 -4.644 1.00 0.00 C ATOM 626 CE1 PHE A 43 -14.349 -2.066 -2.667 1.00 0.00 C ATOM 627 CE2 PHE A 43 -13.526 -1.557 -4.853 1.00 0.00 C ATOM 628 CZ PHE A 43 -14.474 -1.386 -3.863 1.00 0.00 C ATOM 0 H PHE A 43 -10.608 -1.638 -1.378 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.434 -4.201 -1.950 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.737 -4.300 -4.190 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.510 -4.927 -2.748 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -13.182 -3.441 -1.525 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -11.717 -2.534 -5.421 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -15.089 -1.936 -1.892 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -13.621 -1.028 -5.790 1.00 0.00 H new ATOM 0 HZ PHE A 43 -15.311 -0.722 -4.024 1.00 0.00 H new ATOM 638 N GLY A 44 -8.491 -3.108 -4.204 1.00 0.00 N ATOM 639 CA GLY A 44 -7.617 -2.351 -5.080 1.00 0.00 C ATOM 640 C GLY A 44 -6.192 -2.291 -4.566 1.00 0.00 C ATOM 641 O GLY A 44 -5.715 -3.231 -3.932 1.00 0.00 O ATOM 0 H GLY A 44 -8.541 -4.106 -4.407 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.623 -2.802 -6.072 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.004 -1.338 -5.187 1.00 0.00 H new ATOM 645 N GLU A 45 -5.511 -1.183 -4.842 1.00 0.00 N ATOM 646 CA GLU A 45 -4.131 -1.006 -4.405 1.00 0.00 C ATOM 647 C GLU A 45 -4.070 -0.202 -3.109 1.00 0.00 C ATOM 648 O GLU A 45 -3.658 -0.713 -2.068 1.00 0.00 O ATOM 649 CB GLU A 45 -3.314 -0.306 -5.492 1.00 0.00 C ATOM 650 CG GLU A 45 -2.658 -1.263 -6.473 1.00 0.00 C ATOM 651 CD GLU A 45 -3.587 -2.378 -6.910 1.00 0.00 C ATOM 652 OE1 GLU A 45 -4.675 -2.071 -7.440 1.00 0.00 O ATOM 653 OE2 GLU A 45 -3.226 -3.559 -6.721 1.00 0.00 O ATOM 0 H GLU A 45 -5.892 -0.395 -5.366 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.706 -1.992 -4.221 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.964 0.375 -6.041 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.542 0.302 -5.020 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -2.326 -0.707 -7.350 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.769 -1.695 -6.014 1.00 0.00 H new ATOM 660 N ARG A 46 -4.482 1.059 -3.183 1.00 0.00 N ATOM 661 CA ARG A 46 -4.473 1.935 -2.017 1.00 0.00 C ATOM 662 C ARG A 46 -5.500 1.479 -0.986 1.00 0.00 C ATOM 663 O ARG A 46 -5.278 1.592 0.220 1.00 0.00 O ATOM 664 CB ARG A 46 -4.760 3.378 -2.436 1.00 0.00 C ATOM 665 CG ARG A 46 -3.670 3.991 -3.299 1.00 0.00 C ATOM 666 CD ARG A 46 -3.576 5.495 -3.096 1.00 0.00 C ATOM 667 NE ARG A 46 -2.944 6.163 -4.230 1.00 0.00 N ATOM 668 CZ ARG A 46 -1.628 6.234 -4.401 1.00 0.00 C ATOM 669 NH1 ARG A 46 -0.811 5.681 -3.516 1.00 0.00 N ATOM 670 NH2 ARG A 46 -1.128 6.859 -5.459 1.00 0.00 N ATOM 0 H ARG A 46 -4.826 1.497 -4.037 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.483 1.885 -1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.703 3.408 -2.982 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.889 3.988 -1.542 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.712 3.530 -3.058 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.872 3.777 -4.348 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.575 5.903 -2.946 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.007 5.703 -2.190 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.545 6.599 -4.929 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -1.192 5.200 -2.701 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.199 5.737 -3.649 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.754 7.286 -6.142 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.118 6.913 -5.589 1.00 0.00 H new ATOM 684 N CYS A 47 -6.626 0.963 -1.468 1.00 0.00 N ATOM 685 CA CYS A 47 -7.689 0.490 -0.590 1.00 0.00 C ATOM 686 C CYS A 47 -8.445 1.662 0.029 1.00 0.00 C ATOM 687 O CYS A 47 -8.778 1.645 1.213 1.00 0.00 O ATOM 688 CB CYS A 47 -7.110 -0.397 0.514 1.00 0.00 C ATOM 689 SG CYS A 47 -5.612 -1.311 0.025 1.00 0.00 S ATOM 0 H CYS A 47 -6.826 0.862 -2.463 1.00 0.00 H new ATOM 0 HA CYS A 47 -8.387 -0.095 -1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.878 0.224 1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.871 -1.111 0.829 1.00 0.00 H new ATOM 694 N GLY A 48 -8.713 2.681 -0.782 1.00 0.00 N ATOM 695 CA GLY A 48 -9.428 3.848 -0.298 1.00 0.00 C ATOM 696 C GLY A 48 -10.931 3.657 -0.320 1.00 0.00 C ATOM 697 O GLY A 48 -11.646 4.214 0.512 1.00 0.00 O ATOM 0 H GLY A 48 -8.448 2.719 -1.766 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.108 4.070 0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -9.165 4.711 -0.910 1.00 0.00 H new ATOM 701 N GLU A 49 -11.412 2.869 -1.277 1.00 0.00 N ATOM 702 CA GLU A 49 -12.841 2.610 -1.405 1.00 0.00 C ATOM 703 C GLU A 49 -13.233 1.337 -0.659 1.00 0.00 C ATOM 704 O GLU A 49 -12.489 0.356 -0.650 1.00 0.00 O ATOM 705 CB GLU A 49 -13.230 2.489 -2.880 1.00 0.00 C ATOM 706 CG GLU A 49 -13.545 3.823 -3.537 1.00 0.00 C ATOM 707 CD GLU A 49 -14.729 4.522 -2.899 1.00 0.00 C ATOM 708 OE1 GLU A 49 -14.543 5.160 -1.842 1.00 0.00 O ATOM 709 OE2 GLU A 49 -15.843 4.432 -3.458 1.00 0.00 O ATOM 0 H GLU A 49 -10.834 2.400 -1.974 1.00 0.00 H new ATOM 0 HA GLU A 49 -13.377 3.450 -0.962 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -12.416 2.009 -3.424 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -14.099 1.837 -2.966 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -12.670 4.470 -3.476 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -13.749 3.663 -4.596 1.00 0.00 H new ATOM 716 N LYS A 50 -14.405 1.361 -0.035 1.00 0.00 N ATOM 717 CA LYS A 50 -14.897 0.210 0.714 1.00 0.00 C ATOM 718 C LYS A 50 -16.292 -0.189 0.242 1.00 0.00 C ATOM 719 O LYS A 50 -17.088 0.659 -0.160 1.00 0.00 O ATOM 720 CB LYS A 50 -14.924 0.524 2.211 1.00 0.00 C ATOM 721 CG LYS A 50 -16.003 1.518 2.605 1.00 0.00 C ATOM 722 CD LYS A 50 -15.626 2.280 3.864 1.00 0.00 C ATOM 723 CE LYS A 50 -15.929 1.472 5.117 1.00 0.00 C ATOM 724 NZ LYS A 50 -17.391 1.404 5.393 1.00 0.00 N ATOM 0 H LYS A 50 -15.033 2.165 -0.033 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.219 -0.625 0.537 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.075 -0.402 2.765 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.952 0.918 2.509 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -16.167 2.221 1.788 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -16.943 0.991 2.765 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.565 2.527 3.837 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.172 3.223 3.897 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.534 0.463 5.003 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.419 1.919 5.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -17.546 1.059 6.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -17.808 2.352 5.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.842 0.754 4.718 1.00 0.00 H new TER 738 LYS A 50