USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=12 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 39 GLN : amide:sc= -0.0216 K(o=-2,f=-2.6) USER MOD Set 1.2: A 40 GLN : amide:sc= -1.98 K(o=-2,f=-7.1!) USER MOD Single : A 1 GLY N :NH3+ -174:sc= 0 (180deg=-0.0319) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -164:sc= -0.0181 (180deg=-0.183) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.295 X(o=-0.3,f=-0.17) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc=-0.000865 X(o=-0.00086,f=0) USER MOD Single : A 18 ASN : amide:sc= -2.63 K(o=-2.6,f=-0.87) USER MOD Single : A 22 HIS : no HD1:sc= -1.24 K(o=-1.2,f=-0.45) USER MOD Single : A 26 LYS NZ :NH3+ 158:sc= -0.319 (180deg=-1.04) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -12.2! C(o=-12!,f=-13!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0136) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.728 -0.288 17.236 1.00 0.00 N ATOM 2 CA GLY A 1 21.987 -0.831 17.711 1.00 0.00 C ATOM 3 C GLY A 1 21.801 -1.823 18.842 1.00 0.00 C ATOM 4 O GLY A 1 22.459 -2.863 18.879 1.00 0.00 O ATOM 0 H1 GLY A 1 20.899 0.305 16.399 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.087 -1.067 16.983 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.294 0.288 17.985 1.00 0.00 H new ATOM 0 HA2 GLY A 1 22.503 -1.320 16.885 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.626 -0.015 18.049 1.00 0.00 H new ATOM 8 N SER A 2 20.903 -1.502 19.767 1.00 0.00 N ATOM 9 CA SER A 2 20.636 -2.370 20.908 1.00 0.00 C ATOM 10 C SER A 2 19.167 -2.778 20.948 1.00 0.00 C ATOM 11 O SER A 2 18.305 -2.090 20.401 1.00 0.00 O ATOM 12 CB SER A 2 21.017 -1.666 22.212 1.00 0.00 C ATOM 13 OG SER A 2 21.339 -2.605 23.223 1.00 0.00 O ATOM 0 H SER A 2 20.347 -0.647 19.749 1.00 0.00 H new ATOM 0 HA SER A 2 21.242 -3.269 20.798 1.00 0.00 H new ATOM 0 HB2 SER A 2 21.868 -1.008 22.038 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.191 -1.038 22.545 1.00 0.00 H new ATOM 0 HG SER A 2 21.581 -2.130 24.046 1.00 0.00 H new ATOM 19 N SER A 3 18.889 -3.903 21.599 1.00 0.00 N ATOM 20 CA SER A 3 17.525 -4.406 21.708 1.00 0.00 C ATOM 21 C SER A 3 16.702 -3.545 22.661 1.00 0.00 C ATOM 22 O SER A 3 16.690 -3.774 23.870 1.00 0.00 O ATOM 23 CB SER A 3 17.531 -5.858 22.191 1.00 0.00 C ATOM 24 OG SER A 3 16.300 -6.497 21.903 1.00 0.00 O ATOM 0 H SER A 3 19.590 -4.483 22.059 1.00 0.00 H new ATOM 0 HA SER A 3 17.068 -4.361 20.719 1.00 0.00 H new ATOM 0 HB2 SER A 3 18.346 -6.400 21.712 1.00 0.00 H new ATOM 0 HB3 SER A 3 17.716 -5.886 23.265 1.00 0.00 H new ATOM 0 HG SER A 3 16.330 -7.424 22.220 1.00 0.00 H new ATOM 30 N GLY A 4 16.015 -2.550 22.107 1.00 0.00 N ATOM 31 CA GLY A 4 15.199 -1.668 22.921 1.00 0.00 C ATOM 32 C GLY A 4 14.500 -0.604 22.100 1.00 0.00 C ATOM 33 O GLY A 4 13.624 -0.909 21.290 1.00 0.00 O ATOM 0 H GLY A 4 16.009 -2.339 21.109 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.454 -2.258 23.456 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.826 -1.189 23.673 1.00 0.00 H new ATOM 37 N SER A 5 14.885 0.651 22.309 1.00 0.00 N ATOM 38 CA SER A 5 14.285 1.766 21.586 1.00 0.00 C ATOM 39 C SER A 5 14.269 1.494 20.084 1.00 0.00 C ATOM 40 O SER A 5 13.215 1.520 19.449 1.00 0.00 O ATOM 41 CB SER A 5 15.051 3.059 21.873 1.00 0.00 C ATOM 42 OG SER A 5 14.593 4.117 21.048 1.00 0.00 O ATOM 0 H SER A 5 15.610 0.921 22.974 1.00 0.00 H new ATOM 0 HA SER A 5 13.256 1.878 21.929 1.00 0.00 H new ATOM 0 HB2 SER A 5 14.930 3.332 22.921 1.00 0.00 H new ATOM 0 HB3 SER A 5 16.116 2.899 21.707 1.00 0.00 H new ATOM 0 HG SER A 5 15.097 4.932 21.252 1.00 0.00 H new ATOM 48 N SER A 6 15.446 1.232 19.524 1.00 0.00 N ATOM 49 CA SER A 6 15.569 0.959 18.097 1.00 0.00 C ATOM 50 C SER A 6 14.732 -0.254 17.702 1.00 0.00 C ATOM 51 O SER A 6 15.047 -1.385 18.068 1.00 0.00 O ATOM 52 CB SER A 6 17.034 0.724 17.726 1.00 0.00 C ATOM 53 OG SER A 6 17.236 0.864 16.330 1.00 0.00 O ATOM 0 H SER A 6 16.327 1.203 20.037 1.00 0.00 H new ATOM 0 HA SER A 6 15.198 1.828 17.553 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.666 1.433 18.261 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.337 -0.274 18.042 1.00 0.00 H new ATOM 0 HG SER A 6 18.181 0.711 16.119 1.00 0.00 H new ATOM 59 N GLY A 7 13.661 -0.008 16.952 1.00 0.00 N ATOM 60 CA GLY A 7 12.794 -1.088 16.520 1.00 0.00 C ATOM 61 C GLY A 7 13.000 -1.448 15.062 1.00 0.00 C ATOM 62 O GLY A 7 13.856 -2.270 14.732 1.00 0.00 O ATOM 0 H GLY A 7 13.379 0.920 16.636 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.978 -1.967 17.138 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.754 -0.800 16.677 1.00 0.00 H new ATOM 66 N LYS A 8 12.214 -0.833 14.185 1.00 0.00 N ATOM 67 CA LYS A 8 12.313 -1.093 12.754 1.00 0.00 C ATOM 68 C LYS A 8 11.671 0.034 11.951 1.00 0.00 C ATOM 69 O LYS A 8 10.566 0.481 12.262 1.00 0.00 O ATOM 70 CB LYS A 8 11.643 -2.425 12.409 1.00 0.00 C ATOM 71 CG LYS A 8 10.200 -2.518 12.872 1.00 0.00 C ATOM 72 CD LYS A 8 9.467 -3.659 12.186 1.00 0.00 C ATOM 73 CE LYS A 8 8.122 -3.932 12.843 1.00 0.00 C ATOM 74 NZ LYS A 8 8.278 -4.537 14.194 1.00 0.00 N ATOM 0 H LYS A 8 11.501 -0.150 14.441 1.00 0.00 H new ATOM 0 HA LYS A 8 13.370 -1.146 12.492 1.00 0.00 H new ATOM 0 HB2 LYS A 8 11.679 -2.572 11.330 1.00 0.00 H new ATOM 0 HB3 LYS A 8 12.214 -3.237 12.860 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.172 -2.663 13.952 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.689 -1.578 12.664 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.317 -3.416 11.134 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.080 -4.560 12.221 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.562 -3.000 12.925 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.538 -4.601 12.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.374 -4.954 14.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.006 -5.278 14.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.563 -3.802 14.873 1.00 0.00 H new ATOM 88 N LYS A 9 12.368 0.489 10.915 1.00 0.00 N ATOM 89 CA LYS A 9 11.866 1.561 10.065 1.00 0.00 C ATOM 90 C LYS A 9 11.331 1.007 8.749 1.00 0.00 C ATOM 91 O LYS A 9 11.846 0.020 8.225 1.00 0.00 O ATOM 92 CB LYS A 9 12.972 2.582 9.789 1.00 0.00 C ATOM 93 CG LYS A 9 13.251 3.509 10.959 1.00 0.00 C ATOM 94 CD LYS A 9 14.006 4.752 10.519 1.00 0.00 C ATOM 95 CE LYS A 9 13.858 5.880 11.528 1.00 0.00 C ATOM 96 NZ LYS A 9 14.881 6.943 11.325 1.00 0.00 N ATOM 0 H LYS A 9 13.284 0.131 10.644 1.00 0.00 H new ATOM 0 HA LYS A 9 11.048 2.054 10.590 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.888 2.051 9.531 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.694 3.180 8.921 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.310 3.800 11.426 1.00 0.00 H new ATOM 0 HG3 LYS A 9 13.831 2.978 11.714 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.062 4.512 10.392 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.635 5.080 9.548 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.862 6.314 11.444 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.947 5.478 12.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.747 7.694 12.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.832 6.535 11.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.780 7.344 10.371 1.00 0.00 H new ATOM 110 N ASN A 10 10.295 1.649 8.219 1.00 0.00 N ATOM 111 CA ASN A 10 9.691 1.220 6.962 1.00 0.00 C ATOM 112 C ASN A 10 9.145 2.414 6.186 1.00 0.00 C ATOM 113 O ASN A 10 8.699 3.408 6.759 1.00 0.00 O ATOM 114 CB ASN A 10 8.569 0.214 7.229 1.00 0.00 C ATOM 115 CG ASN A 10 9.098 -1.143 7.652 1.00 0.00 C ATOM 116 OD1 ASN A 10 8.874 -1.585 8.779 1.00 0.00 O ATOM 117 ND2 ASN A 10 9.805 -1.811 6.747 1.00 0.00 N ATOM 0 H ASN A 10 9.856 2.468 8.640 1.00 0.00 H new ATOM 0 HA ASN A 10 10.464 0.741 6.360 1.00 0.00 H new ATOM 0 HB2 ASN A 10 7.913 0.604 8.007 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.964 0.101 6.329 1.00 0.00 H new ATOM 0 HD21 ASN A 10 10.187 -2.729 6.974 1.00 0.00 H new ATOM 0 HD22 ASN A 10 9.966 -1.406 5.825 1.00 0.00 H new ATOM 124 N PRO A 11 9.178 2.315 4.848 1.00 0.00 N ATOM 125 CA PRO A 11 8.690 3.377 3.964 1.00 0.00 C ATOM 126 C PRO A 11 7.172 3.520 4.013 1.00 0.00 C ATOM 127 O PRO A 11 6.631 4.598 3.766 1.00 0.00 O ATOM 128 CB PRO A 11 9.139 2.916 2.575 1.00 0.00 C ATOM 129 CG PRO A 11 9.255 1.435 2.686 1.00 0.00 C ATOM 130 CD PRO A 11 9.696 1.159 4.097 1.00 0.00 C ATOM 0 HA PRO A 11 9.077 4.355 4.249 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.416 3.200 1.811 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.091 3.368 2.297 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.301 0.952 2.474 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.977 1.045 1.968 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.286 0.221 4.470 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.781 1.085 4.172 1.00 0.00 H new ATOM 138 N CYS A 12 6.490 2.426 4.334 1.00 0.00 N ATOM 139 CA CYS A 12 5.034 2.428 4.416 1.00 0.00 C ATOM 140 C CYS A 12 4.534 3.661 5.163 1.00 0.00 C ATOM 141 O CYS A 12 3.506 4.238 4.811 1.00 0.00 O ATOM 142 CB CYS A 12 4.539 1.160 5.113 1.00 0.00 C ATOM 143 SG CYS A 12 4.222 -0.234 3.984 1.00 0.00 S ATOM 0 H CYS A 12 6.922 1.526 4.542 1.00 0.00 H new ATOM 0 HA CYS A 12 4.638 2.454 3.401 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.278 0.853 5.853 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.622 1.391 5.655 1.00 0.00 H new ATOM 148 N ASN A 13 5.268 4.058 6.197 1.00 0.00 N ATOM 149 CA ASN A 13 4.899 5.222 6.995 1.00 0.00 C ATOM 150 C ASN A 13 5.894 6.360 6.788 1.00 0.00 C ATOM 151 O ASN A 13 5.641 7.499 7.182 1.00 0.00 O ATOM 152 CB ASN A 13 4.833 4.850 8.477 1.00 0.00 C ATOM 153 CG ASN A 13 3.570 4.086 8.826 1.00 0.00 C ATOM 154 OD1 ASN A 13 2.571 4.673 9.241 1.00 0.00 O ATOM 155 ND2 ASN A 13 3.611 2.769 8.658 1.00 0.00 N ATOM 0 H ASN A 13 6.122 3.591 6.502 1.00 0.00 H new ATOM 0 HA ASN A 13 3.915 5.559 6.668 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.703 4.246 8.736 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.884 5.757 9.079 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.792 2.201 8.876 1.00 0.00 H new ATOM 0 HD22 ASN A 13 4.461 2.325 8.311 1.00 0.00 H new ATOM 162 N ALA A 14 7.026 6.045 6.168 1.00 0.00 N ATOM 163 CA ALA A 14 8.058 7.041 5.907 1.00 0.00 C ATOM 164 C ALA A 14 7.618 8.013 4.817 1.00 0.00 C ATOM 165 O ALA A 14 7.361 9.186 5.087 1.00 0.00 O ATOM 166 CB ALA A 14 9.361 6.361 5.515 1.00 0.00 C ATOM 0 H ALA A 14 7.252 5.107 5.837 1.00 0.00 H new ATOM 0 HA ALA A 14 8.219 7.610 6.823 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.122 7.117 5.323 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.691 5.711 6.326 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.205 5.767 4.615 1.00 0.00 H new ATOM 172 N GLU A 15 7.536 7.518 3.586 1.00 0.00 N ATOM 173 CA GLU A 15 7.129 8.345 2.457 1.00 0.00 C ATOM 174 C GLU A 15 5.885 7.772 1.783 1.00 0.00 C ATOM 175 O GLU A 15 5.210 8.458 1.014 1.00 0.00 O ATOM 176 CB GLU A 15 8.268 8.456 1.441 1.00 0.00 C ATOM 177 CG GLU A 15 9.376 9.403 1.869 1.00 0.00 C ATOM 178 CD GLU A 15 10.266 8.810 2.945 1.00 0.00 C ATOM 179 OE1 GLU A 15 10.605 7.613 2.843 1.00 0.00 O ATOM 180 OE2 GLU A 15 10.623 9.546 3.889 1.00 0.00 O ATOM 0 H GLU A 15 7.746 6.549 3.346 1.00 0.00 H new ATOM 0 HA GLU A 15 6.891 9.339 2.835 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.692 7.466 1.274 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.861 8.793 0.488 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.983 9.661 1.002 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.935 10.330 2.237 1.00 0.00 H new ATOM 187 N PHE A 16 5.589 6.510 2.076 1.00 0.00 N ATOM 188 CA PHE A 16 4.428 5.844 1.498 1.00 0.00 C ATOM 189 C PHE A 16 3.245 5.879 2.461 1.00 0.00 C ATOM 190 O PHE A 16 2.296 5.108 2.322 1.00 0.00 O ATOM 191 CB PHE A 16 4.769 4.395 1.144 1.00 0.00 C ATOM 192 CG PHE A 16 5.844 4.269 0.102 1.00 0.00 C ATOM 193 CD1 PHE A 16 7.149 4.637 0.386 1.00 0.00 C ATOM 194 CD2 PHE A 16 5.549 3.783 -1.162 1.00 0.00 C ATOM 195 CE1 PHE A 16 8.140 4.523 -0.571 1.00 0.00 C ATOM 196 CE2 PHE A 16 6.535 3.666 -2.123 1.00 0.00 C ATOM 197 CZ PHE A 16 7.833 4.036 -1.827 1.00 0.00 C ATOM 0 H PHE A 16 6.137 5.928 2.710 1.00 0.00 H new ATOM 0 HA PHE A 16 4.150 6.377 0.589 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.087 3.874 2.047 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.868 3.895 0.788 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.395 5.017 1.366 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.536 3.492 -1.399 1.00 0.00 H new ATOM 0 HE1 PHE A 16 9.153 4.814 -0.337 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.291 3.286 -3.104 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.606 3.945 -2.576 1.00 0.00 H new ATOM 207 N GLN A 17 3.311 6.779 3.437 1.00 0.00 N ATOM 208 CA GLN A 17 2.246 6.913 4.424 1.00 0.00 C ATOM 209 C GLN A 17 0.920 7.251 3.751 1.00 0.00 C ATOM 210 O GLN A 17 -0.127 6.723 4.122 1.00 0.00 O ATOM 211 CB GLN A 17 2.603 7.994 5.446 1.00 0.00 C ATOM 212 CG GLN A 17 1.784 7.918 6.724 1.00 0.00 C ATOM 213 CD GLN A 17 1.890 9.177 7.561 1.00 0.00 C ATOM 214 OE1 GLN A 17 2.981 9.573 7.971 1.00 0.00 O ATOM 215 NE2 GLN A 17 0.754 9.814 7.820 1.00 0.00 N ATOM 0 H GLN A 17 4.090 7.425 3.565 1.00 0.00 H new ATOM 0 HA GLN A 17 2.138 5.958 4.938 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.660 7.910 5.697 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.460 8.974 4.991 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.739 7.742 6.471 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.118 7.065 7.314 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.128 9.450 7.460 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.764 10.667 8.379 1.00 0.00 H new ATOM 224 N ASN A 18 0.973 8.135 2.760 1.00 0.00 N ATOM 225 CA ASN A 18 -0.225 8.544 2.036 1.00 0.00 C ATOM 226 C ASN A 18 -0.682 7.449 1.077 1.00 0.00 C ATOM 227 O ASN A 18 -1.846 7.403 0.678 1.00 0.00 O ATOM 228 CB ASN A 18 0.038 9.838 1.263 1.00 0.00 C ATOM 229 CG ASN A 18 -1.199 10.344 0.545 1.00 0.00 C ATOM 230 OD1 ASN A 18 -1.792 11.348 0.940 1.00 0.00 O ATOM 231 ND2 ASN A 18 -1.593 9.648 -0.515 1.00 0.00 N ATOM 0 H ASN A 18 1.832 8.582 2.440 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.017 8.718 2.764 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.394 10.604 1.952 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.833 9.669 0.537 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.419 9.939 -1.038 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.070 8.822 -0.806 1.00 0.00 H new ATOM 238 N PHE A 19 0.243 6.568 0.710 1.00 0.00 N ATOM 239 CA PHE A 19 -0.063 5.472 -0.202 1.00 0.00 C ATOM 240 C PHE A 19 -1.254 4.662 0.301 1.00 0.00 C ATOM 241 O PHE A 19 -2.320 4.655 -0.316 1.00 0.00 O ATOM 242 CB PHE A 19 1.155 4.561 -0.367 1.00 0.00 C ATOM 243 CG PHE A 19 1.110 3.718 -1.609 1.00 0.00 C ATOM 244 CD1 PHE A 19 0.024 2.898 -1.866 1.00 0.00 C ATOM 245 CD2 PHE A 19 2.154 3.747 -2.520 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.020 2.121 -3.008 1.00 0.00 C ATOM 247 CE2 PHE A 19 2.116 2.973 -3.664 1.00 0.00 C ATOM 248 CZ PHE A 19 1.027 2.159 -3.909 1.00 0.00 C ATOM 0 H PHE A 19 1.211 6.592 1.030 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.321 5.900 -1.171 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.057 5.173 -0.386 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.231 3.908 0.503 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.798 2.865 -1.166 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.007 4.382 -2.334 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.872 1.485 -3.196 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.936 3.004 -4.366 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.994 1.554 -4.803 1.00 0.00 H new ATOM 258 N CYS A 20 -1.065 3.980 1.426 1.00 0.00 N ATOM 259 CA CYS A 20 -2.122 3.166 2.013 1.00 0.00 C ATOM 260 C CYS A 20 -3.103 4.031 2.799 1.00 0.00 C ATOM 261 O CYS A 20 -2.780 4.529 3.878 1.00 0.00 O ATOM 262 CB CYS A 20 -1.521 2.096 2.928 1.00 0.00 C ATOM 263 SG CYS A 20 0.076 1.436 2.351 1.00 0.00 S ATOM 0 H CYS A 20 -0.189 3.975 1.949 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.664 2.679 1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.389 2.518 3.924 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.230 1.273 3.021 1.00 0.00 H new ATOM 268 N ILE A 21 -4.301 4.205 2.251 1.00 0.00 N ATOM 269 CA ILE A 21 -5.328 5.008 2.902 1.00 0.00 C ATOM 270 C ILE A 21 -6.085 4.193 3.945 1.00 0.00 C ATOM 271 O ILE A 21 -6.114 4.547 5.124 1.00 0.00 O ATOM 272 CB ILE A 21 -6.333 5.572 1.880 1.00 0.00 C ATOM 273 CG1 ILE A 21 -5.613 6.453 0.857 1.00 0.00 C ATOM 274 CG2 ILE A 21 -7.425 6.358 2.589 1.00 0.00 C ATOM 275 CD1 ILE A 21 -6.439 6.745 -0.376 1.00 0.00 C ATOM 0 H ILE A 21 -4.584 3.801 1.358 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.817 5.836 3.393 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.797 4.739 1.352 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.337 7.395 1.331 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.686 5.964 0.556 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.127 6.750 1.853 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.953 5.703 3.282 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.978 7.185 3.141 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.866 7.374 -1.057 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.693 5.809 -0.874 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.354 7.262 -0.087 1.00 0.00 H new ATOM 287 N HIS A 22 -6.695 3.097 3.504 1.00 0.00 N ATOM 288 CA HIS A 22 -7.450 2.229 4.400 1.00 0.00 C ATOM 289 C HIS A 22 -7.013 0.776 4.245 1.00 0.00 C ATOM 290 O HIS A 22 -7.549 0.040 3.418 1.00 0.00 O ATOM 291 CB HIS A 22 -8.948 2.355 4.124 1.00 0.00 C ATOM 292 CG HIS A 22 -9.527 3.670 4.547 1.00 0.00 C ATOM 293 ND1 HIS A 22 -9.493 4.123 5.849 1.00 0.00 N ATOM 294 CD2 HIS A 22 -10.155 4.632 3.832 1.00 0.00 C ATOM 295 CE1 HIS A 22 -10.077 5.306 5.917 1.00 0.00 C ATOM 296 NE2 HIS A 22 -10.487 5.638 4.706 1.00 0.00 N ATOM 0 H HIS A 22 -6.681 2.789 2.532 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.249 2.543 5.424 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.125 2.216 3.058 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.473 1.553 4.642 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.357 4.612 2.771 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.199 5.900 6.810 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.971 6.501 4.460 1.00 0.00 H new ATOM 305 N GLY A 23 -6.033 0.368 5.047 1.00 0.00 N ATOM 306 CA GLY A 23 -5.540 -0.995 4.982 1.00 0.00 C ATOM 307 C GLY A 23 -4.182 -1.152 5.637 1.00 0.00 C ATOM 308 O GLY A 23 -3.544 -0.164 6.002 1.00 0.00 O ATOM 0 H GLY A 23 -5.572 0.958 5.740 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.254 -1.660 5.469 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.475 -1.305 3.939 1.00 0.00 H new ATOM 312 N GLU A 24 -3.739 -2.396 5.787 1.00 0.00 N ATOM 313 CA GLU A 24 -2.448 -2.678 6.405 1.00 0.00 C ATOM 314 C GLU A 24 -1.325 -2.607 5.375 1.00 0.00 C ATOM 315 O GLU A 24 -1.381 -3.258 4.331 1.00 0.00 O ATOM 316 CB GLU A 24 -2.464 -4.058 7.064 1.00 0.00 C ATOM 317 CG GLU A 24 -1.494 -4.188 8.227 1.00 0.00 C ATOM 318 CD GLU A 24 -1.385 -5.611 8.739 1.00 0.00 C ATOM 319 OE1 GLU A 24 -1.694 -6.545 7.969 1.00 0.00 O ATOM 320 OE2 GLU A 24 -0.990 -5.791 9.910 1.00 0.00 O ATOM 0 H GLU A 24 -4.254 -3.224 5.489 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.266 -1.921 7.168 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.473 -4.271 7.418 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.223 -4.812 6.315 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.509 -3.842 7.914 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.817 -3.537 9.039 1.00 0.00 H new ATOM 327 N CYS A 25 -0.304 -1.810 5.675 1.00 0.00 N ATOM 328 CA CYS A 25 0.833 -1.652 4.776 1.00 0.00 C ATOM 329 C CYS A 25 1.978 -2.576 5.180 1.00 0.00 C ATOM 330 O CYS A 25 2.192 -2.838 6.364 1.00 0.00 O ATOM 331 CB CYS A 25 1.311 -0.198 4.776 1.00 0.00 C ATOM 332 SG CYS A 25 2.295 0.261 3.314 1.00 0.00 S ATOM 0 H CYS A 25 -0.241 -1.264 6.534 1.00 0.00 H new ATOM 0 HA CYS A 25 0.510 -1.921 3.770 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.443 0.459 4.837 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.907 -0.023 5.672 1.00 0.00 H new ATOM 337 N LYS A 26 2.712 -3.067 4.188 1.00 0.00 N ATOM 338 CA LYS A 26 3.837 -3.961 4.437 1.00 0.00 C ATOM 339 C LYS A 26 4.943 -3.744 3.409 1.00 0.00 C ATOM 340 O LYS A 26 4.767 -4.028 2.224 1.00 0.00 O ATOM 341 CB LYS A 26 3.374 -5.419 4.404 1.00 0.00 C ATOM 342 CG LYS A 26 4.450 -6.408 4.816 1.00 0.00 C ATOM 343 CD LYS A 26 5.278 -6.860 3.624 1.00 0.00 C ATOM 344 CE LYS A 26 4.683 -8.097 2.969 1.00 0.00 C ATOM 345 NZ LYS A 26 3.552 -7.754 2.062 1.00 0.00 N ATOM 0 H LYS A 26 2.548 -2.861 3.203 1.00 0.00 H new ATOM 0 HA LYS A 26 4.236 -3.735 5.426 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.515 -5.534 5.065 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.036 -5.661 3.396 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.102 -5.949 5.560 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.987 -7.275 5.288 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.337 -6.053 2.894 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.297 -7.073 3.947 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.457 -8.617 2.404 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.335 -8.784 3.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.417 -8.519 1.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.683 -7.635 2.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.765 -6.868 1.561 1.00 0.00 H new ATOM 359 N TYR A 27 6.082 -3.240 3.870 1.00 0.00 N ATOM 360 CA TYR A 27 7.217 -2.985 2.990 1.00 0.00 C ATOM 361 C TYR A 27 7.955 -4.279 2.663 1.00 0.00 C ATOM 362 O TYR A 27 8.473 -4.953 3.554 1.00 0.00 O ATOM 363 CB TYR A 27 8.177 -1.986 3.638 1.00 0.00 C ATOM 364 CG TYR A 27 9.487 -1.837 2.897 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.521 -1.347 1.598 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.690 -2.187 3.497 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.715 -1.210 0.917 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.889 -2.052 2.825 1.00 0.00 C ATOM 369 CZ TYR A 27 11.897 -1.564 1.535 1.00 0.00 C ATOM 370 OH TYR A 27 13.088 -1.428 0.861 1.00 0.00 O ATOM 0 H TYR A 27 6.244 -3.000 4.848 1.00 0.00 H new ATOM 0 HA TYR A 27 6.836 -2.562 2.061 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.690 -1.013 3.697 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.382 -2.303 4.661 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.598 -1.068 1.112 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.688 -2.571 4.506 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.723 -0.828 -0.093 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.815 -2.327 3.307 1.00 0.00 H new ATOM 0 HH TYR A 27 13.825 -1.720 1.437 1.00 0.00 H new ATOM 380 N ILE A 28 7.999 -4.619 1.380 1.00 0.00 N ATOM 381 CA ILE A 28 8.675 -5.831 0.934 1.00 0.00 C ATOM 382 C ILE A 28 10.139 -5.556 0.609 1.00 0.00 C ATOM 383 O ILE A 28 10.449 -4.816 -0.325 1.00 0.00 O ATOM 384 CB ILE A 28 7.990 -6.435 -0.306 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.503 -6.669 -0.031 1.00 0.00 C ATOM 386 CG2 ILE A 28 8.671 -7.735 -0.708 1.00 0.00 C ATOM 387 CD1 ILE A 28 5.630 -5.483 -0.378 1.00 0.00 C ATOM 0 H ILE A 28 7.575 -4.072 0.631 1.00 0.00 H new ATOM 0 HA ILE A 28 8.615 -6.545 1.755 1.00 0.00 H new ATOM 0 HB ILE A 28 8.081 -5.730 -1.132 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.168 -7.535 -0.601 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.371 -6.911 1.023 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.175 -8.149 -1.586 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.718 -7.540 -0.941 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.608 -8.448 0.114 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.589 -5.720 -0.157 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.938 -4.620 0.212 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.733 -5.254 -1.439 1.00 0.00 H new ATOM 399 N GLU A 29 11.036 -6.158 1.384 1.00 0.00 N ATOM 400 CA GLU A 29 12.468 -5.978 1.177 1.00 0.00 C ATOM 401 C GLU A 29 13.003 -6.990 0.167 1.00 0.00 C ATOM 402 O GLU A 29 13.551 -6.618 -0.871 1.00 0.00 O ATOM 403 CB GLU A 29 13.219 -6.117 2.502 1.00 0.00 C ATOM 404 CG GLU A 29 14.499 -5.300 2.565 1.00 0.00 C ATOM 405 CD GLU A 29 15.552 -5.933 3.454 1.00 0.00 C ATOM 406 OE1 GLU A 29 15.269 -6.139 4.653 1.00 0.00 O ATOM 407 OE2 GLU A 29 16.658 -6.221 2.952 1.00 0.00 O ATOM 0 H GLU A 29 10.796 -6.774 2.161 1.00 0.00 H new ATOM 0 HA GLU A 29 12.629 -4.975 0.781 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.562 -5.811 3.316 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.460 -7.167 2.665 1.00 0.00 H new ATOM 0 HG2 GLU A 29 14.901 -5.183 1.559 1.00 0.00 H new ATOM 0 HG3 GLU A 29 14.270 -4.301 2.935 1.00 0.00 H new ATOM 414 N HIS A 30 12.841 -8.272 0.481 1.00 0.00 N ATOM 415 CA HIS A 30 13.307 -9.338 -0.398 1.00 0.00 C ATOM 416 C HIS A 30 13.101 -8.965 -1.863 1.00 0.00 C ATOM 417 O HIS A 30 13.841 -9.415 -2.739 1.00 0.00 O ATOM 418 CB HIS A 30 12.575 -10.643 -0.085 1.00 0.00 C ATOM 419 CG HIS A 30 11.237 -10.754 -0.749 1.00 0.00 C ATOM 420 ND1 HIS A 30 10.095 -10.168 -0.245 1.00 0.00 N ATOM 421 CD2 HIS A 30 10.863 -11.386 -1.886 1.00 0.00 C ATOM 422 CE1 HIS A 30 9.077 -10.436 -1.042 1.00 0.00 C ATOM 423 NE2 HIS A 30 9.516 -11.174 -2.046 1.00 0.00 N ATOM 0 H HIS A 30 12.391 -8.597 1.337 1.00 0.00 H new ATOM 0 HA HIS A 30 14.374 -9.477 -0.224 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.197 -11.482 -0.397 1.00 0.00 H new ATOM 0 HB3 HIS A 30 12.444 -10.727 0.994 1.00 0.00 H new ATOM 0 HD1 HIS A 30 10.045 -9.614 0.610 1.00 0.00 H new ATOM 0 HD2 HIS A 30 11.505 -11.952 -2.545 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.058 -10.108 -0.898 1.00 0.00 H new ATOM 432 N LEU A 31 12.092 -8.140 -2.122 1.00 0.00 N ATOM 433 CA LEU A 31 11.788 -7.706 -3.481 1.00 0.00 C ATOM 434 C LEU A 31 12.048 -6.213 -3.647 1.00 0.00 C ATOM 435 O LEU A 31 12.190 -5.719 -4.765 1.00 0.00 O ATOM 436 CB LEU A 31 10.332 -8.023 -3.825 1.00 0.00 C ATOM 437 CG LEU A 31 10.073 -9.393 -4.454 1.00 0.00 C ATOM 438 CD1 LEU A 31 8.587 -9.717 -4.435 1.00 0.00 C ATOM 439 CD2 LEU A 31 10.612 -9.436 -5.876 1.00 0.00 C ATOM 0 H LEU A 31 11.471 -7.758 -1.409 1.00 0.00 H new ATOM 0 HA LEU A 31 12.442 -8.248 -4.164 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.739 -7.946 -2.913 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.966 -7.257 -4.508 1.00 0.00 H new ATOM 0 HG LEU A 31 10.595 -10.147 -3.865 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.422 -10.695 -4.887 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.230 -9.728 -3.405 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.042 -8.960 -5.000 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.419 -10.418 -6.309 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.118 -8.672 -6.476 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.686 -9.249 -5.864 1.00 0.00 H new ATOM 451 N GLU A 32 12.112 -5.500 -2.526 1.00 0.00 N ATOM 452 CA GLU A 32 12.357 -4.063 -2.549 1.00 0.00 C ATOM 453 C GLU A 32 11.196 -3.323 -3.208 1.00 0.00 C ATOM 454 O GLU A 32 11.392 -2.546 -4.141 1.00 0.00 O ATOM 455 CB GLU A 32 13.659 -3.756 -3.291 1.00 0.00 C ATOM 456 CG GLU A 32 14.856 -4.532 -2.767 1.00 0.00 C ATOM 457 CD GLU A 32 16.154 -4.123 -3.435 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.815 -3.192 -2.929 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.509 -4.734 -4.465 1.00 0.00 O ATOM 0 H GLU A 32 11.998 -5.894 -1.592 1.00 0.00 H new ATOM 0 HA GLU A 32 12.446 -3.720 -1.518 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.526 -3.981 -4.349 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.867 -2.689 -3.216 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.941 -4.378 -1.691 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.691 -5.598 -2.925 1.00 0.00 H new ATOM 466 N ALA A 33 9.987 -3.573 -2.715 1.00 0.00 N ATOM 467 CA ALA A 33 8.795 -2.931 -3.255 1.00 0.00 C ATOM 468 C ALA A 33 7.800 -2.602 -2.147 1.00 0.00 C ATOM 469 O ALA A 33 7.870 -3.157 -1.051 1.00 0.00 O ATOM 470 CB ALA A 33 8.145 -3.821 -4.304 1.00 0.00 C ATOM 0 H ALA A 33 9.808 -4.215 -1.943 1.00 0.00 H new ATOM 0 HA ALA A 33 9.098 -1.996 -3.726 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.256 -3.329 -4.699 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.850 -4.002 -5.115 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.863 -4.771 -3.851 1.00 0.00 H new ATOM 476 N VAL A 34 6.874 -1.694 -2.440 1.00 0.00 N ATOM 477 CA VAL A 34 5.864 -1.291 -1.469 1.00 0.00 C ATOM 478 C VAL A 34 4.479 -1.776 -1.883 1.00 0.00 C ATOM 479 O VAL A 34 4.156 -1.829 -3.070 1.00 0.00 O ATOM 480 CB VAL A 34 5.830 0.239 -1.297 1.00 0.00 C ATOM 481 CG1 VAL A 34 4.858 0.631 -0.194 1.00 0.00 C ATOM 482 CG2 VAL A 34 7.224 0.773 -1.005 1.00 0.00 C ATOM 0 H VAL A 34 6.803 -1.224 -3.342 1.00 0.00 H new ATOM 0 HA VAL A 34 6.137 -1.750 -0.519 1.00 0.00 H new ATOM 0 HB VAL A 34 5.483 0.685 -2.229 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.847 1.716 -0.087 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.858 0.282 -0.450 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.172 0.177 0.746 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.181 1.856 -0.886 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.602 0.322 -0.087 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.889 0.525 -1.832 1.00 0.00 H new ATOM 492 N THR A 35 3.661 -2.128 -0.896 1.00 0.00 N ATOM 493 CA THR A 35 2.310 -2.609 -1.157 1.00 0.00 C ATOM 494 C THR A 35 1.378 -2.285 0.005 1.00 0.00 C ATOM 495 O THR A 35 1.825 -2.064 1.130 1.00 0.00 O ATOM 496 CB THR A 35 2.294 -4.129 -1.405 1.00 0.00 C ATOM 497 OG1 THR A 35 1.034 -4.521 -1.962 1.00 0.00 O ATOM 498 CG2 THR A 35 2.541 -4.892 -0.112 1.00 0.00 C ATOM 0 H THR A 35 3.911 -2.089 0.092 1.00 0.00 H new ATOM 0 HA THR A 35 1.959 -2.098 -2.054 1.00 0.00 H new ATOM 0 HB THR A 35 3.092 -4.368 -2.107 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.032 -5.488 -2.118 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.525 -5.963 -0.313 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.513 -4.614 0.295 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.762 -4.647 0.610 1.00 0.00 H new ATOM 506 N CYS A 36 0.079 -2.260 -0.275 1.00 0.00 N ATOM 507 CA CYS A 36 -0.918 -1.963 0.746 1.00 0.00 C ATOM 508 C CYS A 36 -2.058 -2.977 0.704 1.00 0.00 C ATOM 509 O CYS A 36 -2.760 -3.097 -0.300 1.00 0.00 O ATOM 510 CB CYS A 36 -1.471 -0.550 0.554 1.00 0.00 C ATOM 511 SG CYS A 36 -0.191 0.745 0.482 1.00 0.00 S ATOM 0 H CYS A 36 -0.308 -2.442 -1.201 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.433 -2.027 1.720 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.054 -0.521 -0.366 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.155 -0.325 1.372 1.00 0.00 H new ATOM 516 N LYS A 37 -2.237 -3.704 1.802 1.00 0.00 N ATOM 517 CA LYS A 37 -3.292 -4.707 1.892 1.00 0.00 C ATOM 518 C LYS A 37 -4.645 -4.051 2.148 1.00 0.00 C ATOM 519 O LYS A 37 -4.755 -3.119 2.946 1.00 0.00 O ATOM 520 CB LYS A 37 -2.979 -5.706 3.008 1.00 0.00 C ATOM 521 CG LYS A 37 -2.139 -6.885 2.550 1.00 0.00 C ATOM 522 CD LYS A 37 -2.264 -8.063 3.503 1.00 0.00 C ATOM 523 CE LYS A 37 -3.603 -8.767 3.346 1.00 0.00 C ATOM 524 NZ LYS A 37 -3.562 -9.805 2.279 1.00 0.00 N ATOM 0 H LYS A 37 -1.665 -3.617 2.642 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.339 -5.237 0.940 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.456 -5.188 3.812 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.915 -6.078 3.425 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.452 -7.189 1.551 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.094 -6.583 2.479 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.456 -8.770 3.317 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.153 -7.715 4.530 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.883 -9.230 4.292 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.374 -8.033 3.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.493 -10.262 2.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.320 -9.360 1.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.844 -10.519 2.517 1.00 0.00 H new ATOM 538 N CYS A 38 -5.674 -4.543 1.466 1.00 0.00 N ATOM 539 CA CYS A 38 -7.021 -4.006 1.620 1.00 0.00 C ATOM 540 C CYS A 38 -7.902 -4.966 2.413 1.00 0.00 C ATOM 541 O CYS A 38 -7.908 -6.170 2.161 1.00 0.00 O ATOM 542 CB CYS A 38 -7.645 -3.738 0.249 1.00 0.00 C ATOM 543 SG CYS A 38 -6.442 -3.273 -1.038 1.00 0.00 S ATOM 0 H CYS A 38 -5.601 -5.313 0.801 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.951 -3.067 2.170 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.181 -4.630 -0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.382 -2.941 0.347 1.00 0.00 H new ATOM 548 N GLN A 39 -8.645 -4.423 3.372 1.00 0.00 N ATOM 549 CA GLN A 39 -9.530 -5.232 4.203 1.00 0.00 C ATOM 550 C GLN A 39 -10.654 -5.839 3.370 1.00 0.00 C ATOM 551 O GLN A 39 -10.917 -5.399 2.251 1.00 0.00 O ATOM 552 CB GLN A 39 -10.117 -4.385 5.334 1.00 0.00 C ATOM 553 CG GLN A 39 -9.094 -3.973 6.379 1.00 0.00 C ATOM 554 CD GLN A 39 -9.735 -3.437 7.644 1.00 0.00 C ATOM 555 OE1 GLN A 39 -10.730 -3.978 8.127 1.00 0.00 O ATOM 556 NE2 GLN A 39 -9.167 -2.367 8.188 1.00 0.00 N ATOM 0 H GLN A 39 -8.652 -3.427 3.593 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.943 -6.043 4.633 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.570 -3.490 4.909 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -10.915 -4.946 5.820 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.469 -4.831 6.628 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.437 -3.212 5.958 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -8.343 -1.951 7.754 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -9.555 -1.961 9.040 1.00 0.00 H new ATOM 565 N GLN A 40 -11.314 -6.851 3.923 1.00 0.00 N ATOM 566 CA GLN A 40 -12.409 -7.519 3.230 1.00 0.00 C ATOM 567 C GLN A 40 -13.323 -6.504 2.551 1.00 0.00 C ATOM 568 O GLN A 40 -13.824 -6.744 1.453 1.00 0.00 O ATOM 569 CB GLN A 40 -13.215 -8.373 4.209 1.00 0.00 C ATOM 570 CG GLN A 40 -14.024 -7.557 5.205 1.00 0.00 C ATOM 571 CD GLN A 40 -13.151 -6.826 6.206 1.00 0.00 C ATOM 572 OE1 GLN A 40 -12.974 -5.610 6.120 1.00 0.00 O ATOM 573 NE2 GLN A 40 -12.600 -7.564 7.162 1.00 0.00 N ATOM 0 H GLN A 40 -11.110 -7.226 4.849 1.00 0.00 H new ATOM 0 HA GLN A 40 -11.980 -8.165 2.464 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -13.891 -9.017 3.646 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -12.534 -9.026 4.755 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -14.635 -6.834 4.665 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -14.708 -8.217 5.739 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -12.774 -8.569 7.195 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -12.003 -7.127 7.864 1.00 0.00 H new ATOM 582 N GLU A 41 -13.534 -5.370 3.211 1.00 0.00 N ATOM 583 CA GLU A 41 -14.388 -4.319 2.671 1.00 0.00 C ATOM 584 C GLU A 41 -13.669 -3.546 1.570 1.00 0.00 C ATOM 585 O GLU A 41 -14.253 -3.233 0.532 1.00 0.00 O ATOM 586 CB GLU A 41 -14.822 -3.362 3.783 1.00 0.00 C ATOM 587 CG GLU A 41 -13.678 -2.552 4.369 1.00 0.00 C ATOM 588 CD GLU A 41 -14.038 -1.909 5.694 1.00 0.00 C ATOM 589 OE1 GLU A 41 -15.038 -1.162 5.738 1.00 0.00 O ATOM 590 OE2 GLU A 41 -13.321 -2.152 6.687 1.00 0.00 O ATOM 0 H GLU A 41 -13.125 -5.156 4.121 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.273 -4.789 2.242 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -15.575 -2.679 3.390 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.296 -3.935 4.580 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.812 -3.200 4.507 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -13.386 -1.777 3.660 1.00 0.00 H new ATOM 597 N TYR A 42 -12.398 -3.239 1.804 1.00 0.00 N ATOM 598 CA TYR A 42 -11.599 -2.499 0.835 1.00 0.00 C ATOM 599 C TYR A 42 -11.023 -3.435 -0.224 1.00 0.00 C ATOM 600 O TYR A 42 -11.022 -4.654 -0.057 1.00 0.00 O ATOM 601 CB TYR A 42 -10.466 -1.751 1.541 1.00 0.00 C ATOM 602 CG TYR A 42 -10.927 -0.936 2.728 1.00 0.00 C ATOM 603 CD1 TYR A 42 -11.939 0.007 2.597 1.00 0.00 C ATOM 604 CD2 TYR A 42 -10.350 -1.108 3.980 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.362 0.755 3.679 1.00 0.00 C ATOM 606 CE2 TYR A 42 -10.768 -0.366 5.067 1.00 0.00 C ATOM 607 CZ TYR A 42 -11.774 0.565 4.912 1.00 0.00 C ATOM 608 OH TYR A 42 -12.193 1.307 5.992 1.00 0.00 O ATOM 0 H TYR A 42 -11.899 -3.491 2.657 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.250 -1.777 0.341 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.718 -2.471 1.873 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -9.976 -1.091 0.825 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.403 0.158 1.633 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -9.561 -1.835 4.105 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.149 1.485 3.560 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.310 -0.514 6.034 1.00 0.00 H new ATOM 0 HH TYR A 42 -11.678 1.050 6.785 1.00 0.00 H new ATOM 618 N PHE A 43 -10.534 -2.853 -1.314 1.00 0.00 N ATOM 619 CA PHE A 43 -9.955 -3.634 -2.402 1.00 0.00 C ATOM 620 C PHE A 43 -9.038 -2.769 -3.263 1.00 0.00 C ATOM 621 O PHE A 43 -8.984 -1.551 -3.102 1.00 0.00 O ATOM 622 CB PHE A 43 -11.062 -4.242 -3.267 1.00 0.00 C ATOM 623 CG PHE A 43 -12.160 -3.274 -3.603 1.00 0.00 C ATOM 624 CD1 PHE A 43 -13.131 -2.955 -2.668 1.00 0.00 C ATOM 625 CD2 PHE A 43 -12.220 -2.682 -4.855 1.00 0.00 C ATOM 626 CE1 PHE A 43 -14.143 -2.065 -2.976 1.00 0.00 C ATOM 627 CE2 PHE A 43 -13.229 -1.791 -5.168 1.00 0.00 C ATOM 628 CZ PHE A 43 -14.191 -1.482 -4.227 1.00 0.00 C ATOM 0 H PHE A 43 -10.527 -1.845 -1.468 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.363 -4.438 -1.965 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.624 -4.618 -4.192 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.490 -5.098 -2.746 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -13.097 -3.407 -1.688 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -11.470 -2.920 -5.594 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -14.895 -1.826 -2.239 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -13.265 -1.337 -6.147 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.980 -0.785 -4.469 1.00 0.00 H new ATOM 638 N GLY A 44 -8.318 -3.411 -4.178 1.00 0.00 N ATOM 639 CA GLY A 44 -7.412 -2.687 -5.051 1.00 0.00 C ATOM 640 C GLY A 44 -5.987 -2.686 -4.535 1.00 0.00 C ATOM 641 O GLY A 44 -5.557 -3.636 -3.882 1.00 0.00 O ATOM 0 H GLY A 44 -8.346 -4.419 -4.330 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.435 -3.134 -6.045 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.758 -1.659 -5.156 1.00 0.00 H new ATOM 645 N GLU A 45 -5.253 -1.618 -4.830 1.00 0.00 N ATOM 646 CA GLU A 45 -3.867 -1.500 -4.394 1.00 0.00 C ATOM 647 C GLU A 45 -3.759 -0.606 -3.162 1.00 0.00 C ATOM 648 O GLU A 45 -3.389 -1.063 -2.080 1.00 0.00 O ATOM 649 CB GLU A 45 -2.999 -0.939 -5.522 1.00 0.00 C ATOM 650 CG GLU A 45 -1.544 -1.369 -5.443 1.00 0.00 C ATOM 651 CD GLU A 45 -1.353 -2.840 -5.758 1.00 0.00 C ATOM 652 OE1 GLU A 45 -1.820 -3.284 -6.828 1.00 0.00 O ATOM 653 OE2 GLU A 45 -0.736 -3.548 -4.934 1.00 0.00 O ATOM 0 H GLU A 45 -5.595 -0.822 -5.369 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.510 -2.496 -4.132 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.412 -1.258 -6.479 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.049 0.150 -5.500 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.954 -0.773 -6.139 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.162 -1.163 -4.443 1.00 0.00 H new ATOM 660 N ARG A 46 -4.083 0.671 -3.334 1.00 0.00 N ATOM 661 CA ARG A 46 -4.021 1.631 -2.238 1.00 0.00 C ATOM 662 C ARG A 46 -4.982 1.240 -1.119 1.00 0.00 C ATOM 663 O ARG A 46 -4.712 1.481 0.058 1.00 0.00 O ATOM 664 CB ARG A 46 -4.354 3.036 -2.743 1.00 0.00 C ATOM 665 CG ARG A 46 -3.494 3.481 -3.915 1.00 0.00 C ATOM 666 CD ARG A 46 -3.342 4.994 -3.951 1.00 0.00 C ATOM 667 NE ARG A 46 -2.877 5.466 -5.252 1.00 0.00 N ATOM 668 CZ ARG A 46 -3.652 5.533 -6.330 1.00 0.00 C ATOM 669 NH1 ARG A 46 -4.922 5.159 -6.261 1.00 0.00 N ATOM 670 NH2 ARG A 46 -3.155 5.974 -7.479 1.00 0.00 N ATOM 0 H ARG A 46 -4.391 1.065 -4.223 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.006 1.626 -1.841 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.402 3.067 -3.040 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.233 3.745 -1.924 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.510 3.017 -3.843 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.941 3.137 -4.847 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.299 5.460 -3.717 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.638 5.306 -3.179 1.00 0.00 H new ATOM 0 HE ARG A 46 -1.904 5.760 -5.339 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.306 4.819 -5.379 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -5.515 5.211 -7.089 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -2.178 6.262 -7.535 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.750 6.025 -8.306 1.00 0.00 H new ATOM 684 N CYS A 47 -6.105 0.636 -1.494 1.00 0.00 N ATOM 685 CA CYS A 47 -7.107 0.212 -0.524 1.00 0.00 C ATOM 686 C CYS A 47 -7.806 1.418 0.098 1.00 0.00 C ATOM 687 O CYS A 47 -8.016 1.470 1.309 1.00 0.00 O ATOM 688 CB CYS A 47 -6.459 -0.637 0.572 1.00 0.00 C ATOM 689 SG CYS A 47 -5.294 -1.891 -0.050 1.00 0.00 S ATOM 0 H CYS A 47 -6.344 0.429 -2.464 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.852 -0.388 -1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -5.933 0.021 1.263 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.243 -1.136 1.142 1.00 0.00 H new ATOM 694 N GLY A 48 -8.163 2.385 -0.741 1.00 0.00 N ATOM 695 CA GLY A 48 -8.834 3.577 -0.256 1.00 0.00 C ATOM 696 C GLY A 48 -10.226 3.735 -0.836 1.00 0.00 C ATOM 697 O GLY A 48 -10.660 4.849 -1.128 1.00 0.00 O ATOM 0 H GLY A 48 -8.000 2.365 -1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -8.899 3.537 0.831 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -8.237 4.454 -0.507 1.00 0.00 H new ATOM 701 N GLU A 49 -10.926 2.618 -1.004 1.00 0.00 N ATOM 702 CA GLU A 49 -12.275 2.639 -1.556 1.00 0.00 C ATOM 703 C GLU A 49 -13.034 1.368 -1.186 1.00 0.00 C ATOM 704 O GLU A 49 -12.580 0.257 -1.460 1.00 0.00 O ATOM 705 CB GLU A 49 -12.226 2.791 -3.078 1.00 0.00 C ATOM 706 CG GLU A 49 -11.734 4.153 -3.537 1.00 0.00 C ATOM 707 CD GLU A 49 -12.051 4.427 -4.995 1.00 0.00 C ATOM 708 OE1 GLU A 49 -11.550 3.680 -5.861 1.00 0.00 O ATOM 709 OE2 GLU A 49 -12.800 5.388 -5.269 1.00 0.00 O ATOM 0 H GLU A 49 -10.582 1.688 -0.766 1.00 0.00 H new ATOM 0 HA GLU A 49 -12.800 3.493 -1.129 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -11.575 2.021 -3.491 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -13.222 2.618 -3.484 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -12.189 4.927 -2.919 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -10.656 4.216 -3.385 1.00 0.00 H new ATOM 716 N LYS A 50 -14.194 1.539 -0.560 1.00 0.00 N ATOM 717 CA LYS A 50 -15.017 0.408 -0.151 1.00 0.00 C ATOM 718 C LYS A 50 -16.249 0.281 -1.043 1.00 0.00 C ATOM 719 O LYS A 50 -16.676 -0.825 -1.374 1.00 0.00 O ATOM 720 CB LYS A 50 -15.446 0.564 1.310 1.00 0.00 C ATOM 721 CG LYS A 50 -16.409 1.716 1.541 1.00 0.00 C ATOM 722 CD LYS A 50 -16.763 1.860 3.012 1.00 0.00 C ATOM 723 CE LYS A 50 -17.850 0.878 3.422 1.00 0.00 C ATOM 724 NZ LYS A 50 -19.197 1.319 2.964 1.00 0.00 N ATOM 0 H LYS A 50 -14.585 2.451 -0.325 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.421 -0.499 -0.253 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.914 -0.362 1.643 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.559 0.713 1.926 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.962 2.643 1.181 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -17.318 1.554 0.961 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.873 1.694 3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -17.098 2.878 3.209 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.628 -0.104 3.005 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -17.852 0.771 4.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -19.921 0.679 3.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -19.378 2.287 3.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -19.234 1.299 1.925 1.00 0.00 H new TER 738 LYS A 50