USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=13 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= -0.25 F(o=-1.3,f=-0.071) USER MOD Set 1.2: A 42 TYR OH : rot 152:sc= 0.179 USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0.0232 (180deg=0) USER MOD Single : A 2 SER OG : rot 35:sc= 0.128 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 45:sc= 0.383 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -126:sc=-0.00661 (180deg=-0.863) USER MOD Single : A 10 ASN : amide:sc= -0.0579 K(o=-0.058,f=-1.6!) USER MOD Single : A 13 ASN :FLIP amide:sc= 0.00372 F(o=-0.55,f=0.0037) USER MOD Single : A 17 GLN : amide:sc= -0.302 K(o=-0.3,f=-3.1!) USER MOD Single : A 18 ASN : amide:sc= -0.136 X(o=-0.14,f=-0.27) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.292 USER MOD Single : A 30 HIS : no HE2:sc= -13.2! C(o=-13!,f=-15!) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0868 USER MOD Single : A 37 LYS NZ :NH3+ 156:sc= -0.0481 (180deg=-0.386) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.0514 K(o=-0.051,f=-2.8!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.785 -13.954 3.859 1.00 0.00 N ATOM 2 CA GLY A 1 11.951 -14.115 5.036 1.00 0.00 C ATOM 3 C GLY A 1 12.208 -13.045 6.079 1.00 0.00 C ATOM 4 O GLY A 1 12.510 -11.900 5.742 1.00 0.00 O ATOM 0 H1 GLY A 1 12.210 -14.094 3.004 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.192 -12.997 3.850 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.552 -14.656 3.878 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.902 -14.086 4.741 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.132 -15.096 5.474 1.00 0.00 H new ATOM 8 N SER A 2 12.086 -13.418 7.349 1.00 0.00 N ATOM 9 CA SER A 2 12.301 -12.480 8.445 1.00 0.00 C ATOM 10 C SER A 2 13.661 -11.802 8.320 1.00 0.00 C ATOM 11 O SER A 2 14.687 -12.465 8.172 1.00 0.00 O ATOM 12 CB SER A 2 12.201 -13.203 9.789 1.00 0.00 C ATOM 13 OG SER A 2 13.124 -14.275 9.862 1.00 0.00 O ATOM 0 H SER A 2 11.840 -14.363 7.644 1.00 0.00 H new ATOM 0 HA SER A 2 11.527 -11.715 8.393 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.392 -12.499 10.599 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.188 -13.581 9.927 1.00 0.00 H new ATOM 0 HG SER A 2 13.945 -14.032 9.386 1.00 0.00 H new ATOM 19 N SER A 3 13.661 -10.474 8.380 1.00 0.00 N ATOM 20 CA SER A 3 14.894 -9.703 8.270 1.00 0.00 C ATOM 21 C SER A 3 14.843 -8.467 9.162 1.00 0.00 C ATOM 22 O SER A 3 13.782 -8.084 9.652 1.00 0.00 O ATOM 23 CB SER A 3 15.133 -9.288 6.816 1.00 0.00 C ATOM 24 OG SER A 3 15.518 -10.399 6.026 1.00 0.00 O ATOM 0 H SER A 3 12.821 -9.909 8.504 1.00 0.00 H new ATOM 0 HA SER A 3 15.719 -10.334 8.600 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.225 -8.844 6.407 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.908 -8.523 6.776 1.00 0.00 H new ATOM 0 HG SER A 3 15.663 -10.108 5.101 1.00 0.00 H new ATOM 30 N GLY A 4 16.001 -7.845 9.367 1.00 0.00 N ATOM 31 CA GLY A 4 16.068 -6.658 10.200 1.00 0.00 C ATOM 32 C GLY A 4 16.582 -6.956 11.594 1.00 0.00 C ATOM 33 O GLY A 4 15.824 -6.919 12.564 1.00 0.00 O ATOM 0 H GLY A 4 16.893 -8.142 8.971 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.717 -5.922 9.726 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.077 -6.210 10.270 1.00 0.00 H new ATOM 37 N SER A 5 17.873 -7.255 11.696 1.00 0.00 N ATOM 38 CA SER A 5 18.487 -7.567 12.981 1.00 0.00 C ATOM 39 C SER A 5 18.262 -6.434 13.979 1.00 0.00 C ATOM 40 O SER A 5 17.572 -6.605 14.984 1.00 0.00 O ATOM 41 CB SER A 5 19.986 -7.819 12.807 1.00 0.00 C ATOM 42 OG SER A 5 20.544 -8.401 13.972 1.00 0.00 O ATOM 0 H SER A 5 18.514 -7.288 10.904 1.00 0.00 H new ATOM 0 HA SER A 5 18.018 -8.470 13.371 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.151 -8.477 11.954 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.493 -6.879 12.588 1.00 0.00 H new ATOM 0 HG SER A 5 21.502 -8.554 13.835 1.00 0.00 H new ATOM 48 N SER A 6 18.851 -5.277 13.694 1.00 0.00 N ATOM 49 CA SER A 6 18.719 -4.117 14.567 1.00 0.00 C ATOM 50 C SER A 6 17.807 -3.067 13.941 1.00 0.00 C ATOM 51 O SER A 6 18.150 -2.452 12.932 1.00 0.00 O ATOM 52 CB SER A 6 20.094 -3.509 14.853 1.00 0.00 C ATOM 53 OG SER A 6 20.781 -3.212 13.650 1.00 0.00 O ATOM 0 H SER A 6 19.424 -5.118 12.865 1.00 0.00 H new ATOM 0 HA SER A 6 18.273 -4.448 15.505 1.00 0.00 H new ATOM 0 HB2 SER A 6 19.977 -2.600 15.443 1.00 0.00 H new ATOM 0 HB3 SER A 6 20.685 -4.203 15.451 1.00 0.00 H new ATOM 0 HG SER A 6 20.170 -2.770 13.025 1.00 0.00 H new ATOM 59 N GLY A 7 16.641 -2.866 14.548 1.00 0.00 N ATOM 60 CA GLY A 7 15.697 -1.890 14.037 1.00 0.00 C ATOM 61 C GLY A 7 15.379 -2.104 12.571 1.00 0.00 C ATOM 62 O GLY A 7 15.884 -3.038 11.947 1.00 0.00 O ATOM 0 H GLY A 7 16.334 -3.362 15.385 1.00 0.00 H new ATOM 0 HA2 GLY A 7 14.776 -1.942 14.617 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.104 -0.888 14.175 1.00 0.00 H new ATOM 66 N LYS A 8 14.537 -1.237 12.017 1.00 0.00 N ATOM 67 CA LYS A 8 14.151 -1.334 10.614 1.00 0.00 C ATOM 68 C LYS A 8 13.521 -0.032 10.132 1.00 0.00 C ATOM 69 O LYS A 8 13.229 0.861 10.928 1.00 0.00 O ATOM 70 CB LYS A 8 13.171 -2.492 10.413 1.00 0.00 C ATOM 71 CG LYS A 8 11.784 -2.218 10.966 1.00 0.00 C ATOM 72 CD LYS A 8 11.662 -2.663 12.414 1.00 0.00 C ATOM 73 CE LYS A 8 11.250 -4.124 12.515 1.00 0.00 C ATOM 74 NZ LYS A 8 11.602 -4.708 13.839 1.00 0.00 N ATOM 0 H LYS A 8 14.109 -0.459 12.519 1.00 0.00 H new ATOM 0 HA LYS A 8 15.050 -1.521 10.027 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.092 -2.709 9.348 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.574 -3.385 10.891 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.566 -1.153 10.892 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.041 -2.738 10.361 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.615 -2.517 12.922 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.928 -2.041 12.927 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.175 -4.211 12.354 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.738 -4.695 11.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.305 -5.704 13.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 12.630 -4.648 13.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.116 -4.180 14.592 1.00 0.00 H new ATOM 88 N LYS A 9 13.312 0.071 8.824 1.00 0.00 N ATOM 89 CA LYS A 9 12.714 1.263 8.235 1.00 0.00 C ATOM 90 C LYS A 9 11.892 0.906 7.001 1.00 0.00 C ATOM 91 O LYS A 9 12.424 0.397 6.015 1.00 0.00 O ATOM 92 CB LYS A 9 13.801 2.273 7.862 1.00 0.00 C ATOM 93 CG LYS A 9 14.980 1.655 7.131 1.00 0.00 C ATOM 94 CD LYS A 9 16.160 2.611 7.068 1.00 0.00 C ATOM 95 CE LYS A 9 15.919 3.729 6.065 1.00 0.00 C ATOM 96 NZ LYS A 9 15.260 4.907 6.695 1.00 0.00 N ATOM 0 H LYS A 9 13.548 -0.658 8.151 1.00 0.00 H new ATOM 0 HA LYS A 9 12.050 1.710 8.975 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.363 3.051 7.236 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.161 2.759 8.769 1.00 0.00 H new ATOM 0 HG2 LYS A 9 15.281 0.737 7.635 1.00 0.00 H new ATOM 0 HG3 LYS A 9 14.679 1.380 6.120 1.00 0.00 H new ATOM 0 HD2 LYS A 9 16.337 3.038 8.055 1.00 0.00 H new ATOM 0 HD3 LYS A 9 17.060 2.062 6.793 1.00 0.00 H new ATOM 0 HE2 LYS A 9 16.869 4.035 5.627 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.298 3.358 5.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.399 5.148 6.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.008 4.679 7.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.912 5.717 6.684 1.00 0.00 H new ATOM 110 N ASN A 10 10.592 1.177 7.062 1.00 0.00 N ATOM 111 CA ASN A 10 9.697 0.885 5.948 1.00 0.00 C ATOM 112 C ASN A 10 9.179 2.173 5.315 1.00 0.00 C ATOM 113 O ASN A 10 8.950 3.177 5.989 1.00 0.00 O ATOM 114 CB ASN A 10 8.523 0.027 6.422 1.00 0.00 C ATOM 115 CG ASN A 10 8.930 -1.406 6.702 1.00 0.00 C ATOM 116 OD1 ASN A 10 10.012 -1.843 6.312 1.00 0.00 O ATOM 117 ND2 ASN A 10 8.061 -2.146 7.381 1.00 0.00 N ATOM 0 H ASN A 10 10.135 1.598 7.871 1.00 0.00 H new ATOM 0 HA ASN A 10 10.260 0.333 5.196 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.099 0.464 7.326 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.739 0.038 5.664 1.00 0.00 H new ATOM 0 HD21 ASN A 10 8.280 -3.118 7.599 1.00 0.00 H new ATOM 0 HD22 ASN A 10 7.175 -1.742 7.685 1.00 0.00 H new ATOM 124 N PRO A 11 8.987 2.144 3.988 1.00 0.00 N ATOM 125 CA PRO A 11 8.492 3.300 3.234 1.00 0.00 C ATOM 126 C PRO A 11 7.029 3.607 3.537 1.00 0.00 C ATOM 127 O PRO A 11 6.569 4.734 3.353 1.00 0.00 O ATOM 128 CB PRO A 11 8.657 2.870 1.775 1.00 0.00 C ATOM 129 CG PRO A 11 8.614 1.381 1.812 1.00 0.00 C ATOM 130 CD PRO A 11 9.239 0.981 3.120 1.00 0.00 C ATOM 0 HA PRO A 11 9.032 4.212 3.487 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.860 3.274 1.151 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.599 3.229 1.361 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.588 1.018 1.743 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.161 0.954 0.971 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.786 0.074 3.521 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.306 0.784 3.012 1.00 0.00 H new ATOM 138 N CYS A 12 6.302 2.597 4.003 1.00 0.00 N ATOM 139 CA CYS A 12 4.891 2.757 4.332 1.00 0.00 C ATOM 140 C CYS A 12 4.677 3.970 5.233 1.00 0.00 C ATOM 141 O CYS A 12 3.668 4.666 5.125 1.00 0.00 O ATOM 142 CB CYS A 12 4.360 1.498 5.019 1.00 0.00 C ATOM 143 SG CYS A 12 4.306 0.029 3.942 1.00 0.00 S ATOM 0 H CYS A 12 6.668 1.658 4.161 1.00 0.00 H new ATOM 0 HA CYS A 12 4.343 2.915 3.403 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.985 1.278 5.884 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.356 1.698 5.394 1.00 0.00 H new ATOM 148 N ASN A 13 5.635 4.217 6.121 1.00 0.00 N ATOM 149 CA ASN A 13 5.552 5.345 7.041 1.00 0.00 C ATOM 150 C ASN A 13 6.615 6.391 6.717 1.00 0.00 C ATOM 151 O ASN A 13 6.866 7.301 7.507 1.00 0.00 O ATOM 152 CB ASN A 13 5.715 4.866 8.485 1.00 0.00 C ATOM 153 CG ASN A 13 7.120 4.375 8.776 1.00 0.00 C ATOM 154 OD1 ASN A 13 7.425 3.160 8.336 1.00 0.00 O flip ATOM 155 ND2 ASN A 13 7.922 5.081 9.388 1.00 0.00 N flip ATOM 0 H ASN A 13 6.477 3.651 6.223 1.00 0.00 H new ATOM 0 HA ASN A 13 4.570 5.803 6.926 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.470 5.682 9.165 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.005 4.063 8.681 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.644 6.009 9.708 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.864 4.738 9.575 1.00 0.00 H new ATOM 162 N ALA A 14 7.235 6.254 5.550 1.00 0.00 N ATOM 163 CA ALA A 14 8.268 7.188 5.120 1.00 0.00 C ATOM 164 C ALA A 14 7.738 8.141 4.054 1.00 0.00 C ATOM 165 O ALA A 14 7.535 9.326 4.315 1.00 0.00 O ATOM 166 CB ALA A 14 9.480 6.430 4.597 1.00 0.00 C ATOM 0 H ALA A 14 7.040 5.505 4.885 1.00 0.00 H new ATOM 0 HA ALA A 14 8.568 7.782 5.983 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.244 7.140 4.279 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.881 5.795 5.387 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.184 5.812 3.750 1.00 0.00 H new ATOM 172 N GLU A 15 7.517 7.615 2.853 1.00 0.00 N ATOM 173 CA GLU A 15 7.012 8.421 1.748 1.00 0.00 C ATOM 174 C GLU A 15 5.654 7.908 1.277 1.00 0.00 C ATOM 175 O GLU A 15 4.978 8.555 0.477 1.00 0.00 O ATOM 176 CB GLU A 15 8.005 8.412 0.585 1.00 0.00 C ATOM 177 CG GLU A 15 9.232 9.275 0.824 1.00 0.00 C ATOM 178 CD GLU A 15 10.342 9.001 -0.172 1.00 0.00 C ATOM 179 OE1 GLU A 15 11.052 7.987 -0.004 1.00 0.00 O ATOM 180 OE2 GLU A 15 10.502 9.800 -1.118 1.00 0.00 O ATOM 0 H GLU A 15 7.680 6.635 2.621 1.00 0.00 H new ATOM 0 HA GLU A 15 6.891 9.444 2.104 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.324 7.386 0.399 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.499 8.757 -0.316 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.949 10.326 0.767 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.604 9.100 1.834 1.00 0.00 H new ATOM 187 N PHE A 16 5.263 6.741 1.778 1.00 0.00 N ATOM 188 CA PHE A 16 3.987 6.140 1.407 1.00 0.00 C ATOM 189 C PHE A 16 2.978 6.262 2.545 1.00 0.00 C ATOM 190 O PHE A 16 1.964 5.565 2.565 1.00 0.00 O ATOM 191 CB PHE A 16 4.182 4.668 1.038 1.00 0.00 C ATOM 192 CG PHE A 16 5.055 4.462 -0.166 1.00 0.00 C ATOM 193 CD1 PHE A 16 6.402 4.783 -0.124 1.00 0.00 C ATOM 194 CD2 PHE A 16 4.529 3.946 -1.340 1.00 0.00 C ATOM 195 CE1 PHE A 16 7.208 4.595 -1.231 1.00 0.00 C ATOM 196 CE2 PHE A 16 5.330 3.756 -2.450 1.00 0.00 C ATOM 197 CZ PHE A 16 6.672 4.080 -2.395 1.00 0.00 C ATOM 0 H PHE A 16 5.811 6.193 2.441 1.00 0.00 H new ATOM 0 HA PHE A 16 3.598 6.676 0.541 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.619 4.144 1.888 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.208 4.216 0.852 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.827 5.185 0.784 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.481 3.689 -1.388 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.256 4.851 -1.186 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.907 3.355 -3.359 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.301 3.931 -3.260 1.00 0.00 H new ATOM 207 N GLN A 17 3.264 7.152 3.489 1.00 0.00 N ATOM 208 CA GLN A 17 2.382 7.364 4.631 1.00 0.00 C ATOM 209 C GLN A 17 0.971 7.715 4.171 1.00 0.00 C ATOM 210 O GLN A 17 -0.012 7.229 4.728 1.00 0.00 O ATOM 211 CB GLN A 17 2.931 8.477 5.526 1.00 0.00 C ATOM 212 CG GLN A 17 1.982 8.884 6.642 1.00 0.00 C ATOM 213 CD GLN A 17 2.031 7.936 7.824 1.00 0.00 C ATOM 214 OE1 GLN A 17 3.040 7.272 8.061 1.00 0.00 O ATOM 215 NE2 GLN A 17 0.937 7.869 8.575 1.00 0.00 N ATOM 0 H GLN A 17 4.099 7.738 3.486 1.00 0.00 H new ATOM 0 HA GLN A 17 2.338 6.436 5.202 1.00 0.00 H new ATOM 0 HB2 GLN A 17 3.874 8.148 5.964 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.152 9.350 4.912 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.232 9.890 6.978 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.964 8.921 6.253 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.123 8.437 8.342 1.00 0.00 H new ATOM 0 HE22 GLN A 17 0.911 7.249 9.385 1.00 0.00 H new ATOM 224 N ASN A 18 0.880 8.562 3.151 1.00 0.00 N ATOM 225 CA ASN A 18 -0.411 8.979 2.617 1.00 0.00 C ATOM 226 C ASN A 18 -0.810 8.117 1.423 1.00 0.00 C ATOM 227 O ASN A 18 -1.533 8.565 0.533 1.00 0.00 O ATOM 228 CB ASN A 18 -0.364 10.451 2.203 1.00 0.00 C ATOM 229 CG ASN A 18 -1.747 11.065 2.094 1.00 0.00 C ATOM 230 OD1 ASN A 18 -2.544 10.998 3.030 1.00 0.00 O ATOM 231 ND2 ASN A 18 -2.037 11.668 0.947 1.00 0.00 N ATOM 0 H ASN A 18 1.685 8.973 2.678 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.158 8.852 3.401 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.223 11.012 2.930 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.147 10.540 1.244 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.952 12.100 0.815 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.345 11.699 0.198 1.00 0.00 H new ATOM 238 N PHE A 19 -0.334 6.876 1.411 1.00 0.00 N ATOM 239 CA PHE A 19 -0.640 5.950 0.327 1.00 0.00 C ATOM 240 C PHE A 19 -1.751 4.986 0.733 1.00 0.00 C ATOM 241 O PHE A 19 -2.829 4.976 0.137 1.00 0.00 O ATOM 242 CB PHE A 19 0.612 5.165 -0.070 1.00 0.00 C ATOM 243 CG PHE A 19 0.448 4.378 -1.339 1.00 0.00 C ATOM 244 CD1 PHE A 19 -0.156 4.945 -2.449 1.00 0.00 C ATOM 245 CD2 PHE A 19 0.898 3.069 -1.421 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.307 4.224 -3.618 1.00 0.00 C ATOM 247 CE2 PHE A 19 0.749 2.343 -2.587 1.00 0.00 C ATOM 248 CZ PHE A 19 0.145 2.921 -3.687 1.00 0.00 C ATOM 0 H PHE A 19 0.265 6.489 2.140 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.982 6.532 -0.529 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.444 5.859 -0.187 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.876 4.484 0.739 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.513 5.963 -2.400 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.370 2.612 -0.564 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.778 4.679 -4.477 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.104 1.324 -2.639 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.027 2.355 -4.599 1.00 0.00 H new ATOM 258 N CYS A 20 -1.481 4.175 1.751 1.00 0.00 N ATOM 259 CA CYS A 20 -2.455 3.206 2.237 1.00 0.00 C ATOM 260 C CYS A 20 -3.502 3.882 3.119 1.00 0.00 C ATOM 261 O CYS A 20 -3.364 3.925 4.341 1.00 0.00 O ATOM 262 CB CYS A 20 -1.753 2.095 3.020 1.00 0.00 C ATOM 263 SG CYS A 20 -0.127 1.624 2.348 1.00 0.00 S ATOM 0 H CYS A 20 -0.594 4.170 2.255 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.959 2.771 1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.627 2.417 4.054 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.396 1.215 3.037 1.00 0.00 H new ATOM 268 N ILE A 21 -4.547 4.409 2.489 1.00 0.00 N ATOM 269 CA ILE A 21 -5.616 5.081 3.216 1.00 0.00 C ATOM 270 C ILE A 21 -6.241 4.156 4.254 1.00 0.00 C ATOM 271 O ILE A 21 -6.240 4.455 5.449 1.00 0.00 O ATOM 272 CB ILE A 21 -6.717 5.581 2.262 1.00 0.00 C ATOM 273 CG1 ILE A 21 -6.116 6.484 1.183 1.00 0.00 C ATOM 274 CG2 ILE A 21 -7.796 6.321 3.039 1.00 0.00 C ATOM 275 CD1 ILE A 21 -7.009 6.660 -0.025 1.00 0.00 C ATOM 0 H ILE A 21 -4.676 4.383 1.477 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.166 5.937 3.719 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.174 4.719 1.775 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.906 7.462 1.615 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.162 6.066 0.861 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.567 6.668 2.351 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.241 5.649 3.773 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.354 7.176 3.550 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.519 7.312 -0.748 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.198 5.689 -0.482 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.954 7.106 0.283 1.00 0.00 H new ATOM 287 N HIS A 22 -6.773 3.029 3.791 1.00 0.00 N ATOM 288 CA HIS A 22 -7.400 2.058 4.681 1.00 0.00 C ATOM 289 C HIS A 22 -6.903 0.647 4.381 1.00 0.00 C ATOM 290 O HIS A 22 -7.359 0.004 3.436 1.00 0.00 O ATOM 291 CB HIS A 22 -8.922 2.115 4.542 1.00 0.00 C ATOM 292 CG HIS A 22 -9.529 3.360 5.111 1.00 0.00 C ATOM 293 ND1 HIS A 22 -10.263 4.334 4.525 1.00 0.00 N flip ATOM 294 CD2 HIS A 22 -9.407 3.718 6.437 1.00 0.00 C flip ATOM 295 CE1 HIS A 22 -10.571 5.253 5.498 1.00 0.00 C flip ATOM 296 NE2 HIS A 22 -10.043 4.858 6.643 1.00 0.00 N flip ATOM 0 H HIS A 22 -6.782 2.766 2.806 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.127 2.311 5.705 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.185 2.042 3.487 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.357 1.248 5.040 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.875 3.155 7.189 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.151 6.152 5.351 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.114 5.349 7.534 1.00 0.00 H new ATOM 305 N GLY A 23 -5.963 0.171 5.192 1.00 0.00 N ATOM 306 CA GLY A 23 -5.419 -1.160 4.997 1.00 0.00 C ATOM 307 C GLY A 23 -4.056 -1.330 5.638 1.00 0.00 C ATOM 308 O GLY A 23 -3.400 -0.348 5.985 1.00 0.00 O ATOM 0 H GLY A 23 -5.569 0.684 5.981 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.107 -1.895 5.414 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.343 -1.365 3.929 1.00 0.00 H new ATOM 312 N GLU A 24 -3.629 -2.579 5.798 1.00 0.00 N ATOM 313 CA GLU A 24 -2.336 -2.872 6.405 1.00 0.00 C ATOM 314 C GLU A 24 -1.219 -2.800 5.367 1.00 0.00 C ATOM 315 O GLU A 24 -1.255 -3.493 4.351 1.00 0.00 O ATOM 316 CB GLU A 24 -2.355 -4.257 7.054 1.00 0.00 C ATOM 317 CG GLU A 24 -1.186 -4.506 7.992 1.00 0.00 C ATOM 318 CD GLU A 24 -1.338 -3.783 9.317 1.00 0.00 C ATOM 319 OE1 GLU A 24 -1.806 -2.625 9.310 1.00 0.00 O ATOM 320 OE2 GLU A 24 -0.989 -4.375 10.360 1.00 0.00 O ATOM 0 H GLU A 24 -4.159 -3.403 5.516 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.145 -2.122 7.172 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.286 -4.377 7.608 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.350 -5.016 6.271 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.093 -5.577 8.175 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.263 -4.184 7.510 1.00 0.00 H new ATOM 327 N CYS A 25 -0.228 -1.955 5.632 1.00 0.00 N ATOM 328 CA CYS A 25 0.899 -1.789 4.722 1.00 0.00 C ATOM 329 C CYS A 25 2.075 -2.664 5.149 1.00 0.00 C ATOM 330 O CYS A 25 2.438 -2.706 6.324 1.00 0.00 O ATOM 331 CB CYS A 25 1.332 -0.323 4.674 1.00 0.00 C ATOM 332 SG CYS A 25 2.358 0.103 3.231 1.00 0.00 S ATOM 0 H CYS A 25 -0.183 -1.375 6.470 1.00 0.00 H new ATOM 0 HA CYS A 25 0.579 -2.099 3.727 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.443 0.307 4.673 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.887 -0.089 5.583 1.00 0.00 H new ATOM 337 N LYS A 26 2.666 -3.361 4.185 1.00 0.00 N ATOM 338 CA LYS A 26 3.801 -4.234 4.458 1.00 0.00 C ATOM 339 C LYS A 26 4.842 -4.137 3.347 1.00 0.00 C ATOM 340 O LYS A 26 4.601 -4.564 2.218 1.00 0.00 O ATOM 341 CB LYS A 26 3.333 -5.684 4.606 1.00 0.00 C ATOM 342 CG LYS A 26 4.465 -6.668 4.846 1.00 0.00 C ATOM 343 CD LYS A 26 4.756 -6.832 6.328 1.00 0.00 C ATOM 344 CE LYS A 26 5.562 -5.662 6.871 1.00 0.00 C ATOM 345 NZ LYS A 26 6.428 -6.066 8.013 1.00 0.00 N ATOM 0 H LYS A 26 2.377 -3.338 3.207 1.00 0.00 H new ATOM 0 HA LYS A 26 4.260 -3.909 5.392 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.627 -5.746 5.434 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.794 -5.976 3.705 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.205 -7.635 4.416 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.363 -6.323 4.334 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.818 -6.915 6.877 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.304 -7.760 6.492 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.181 -5.247 6.075 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.883 -4.872 7.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.960 -5.240 8.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.836 -6.438 8.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.093 -6.802 7.701 1.00 0.00 H new ATOM 359 N TYR A 27 6.000 -3.574 3.676 1.00 0.00 N ATOM 360 CA TYR A 27 7.077 -3.419 2.705 1.00 0.00 C ATOM 361 C TYR A 27 7.965 -4.660 2.675 1.00 0.00 C ATOM 362 O TYR A 27 8.351 -5.186 3.719 1.00 0.00 O ATOM 363 CB TYR A 27 7.918 -2.185 3.037 1.00 0.00 C ATOM 364 CG TYR A 27 9.219 -2.115 2.270 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.234 -1.808 0.916 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.434 -2.355 2.901 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.421 -1.743 0.211 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.625 -2.291 2.205 1.00 0.00 C ATOM 369 CZ TYR A 27 11.614 -1.985 0.860 1.00 0.00 C ATOM 370 OH TYR A 27 12.798 -1.921 0.162 1.00 0.00 O ATOM 0 H TYR A 27 6.217 -3.218 4.607 1.00 0.00 H new ATOM 0 HA TYR A 27 6.628 -3.290 1.720 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.333 -1.290 2.826 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.135 -2.180 4.105 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.302 -1.617 0.405 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.447 -2.596 3.954 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.415 -1.504 -0.842 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.560 -2.480 2.711 1.00 0.00 H new ATOM 0 HH TYR A 27 13.545 -2.116 0.766 1.00 0.00 H new ATOM 380 N ILE A 28 8.284 -5.121 1.470 1.00 0.00 N ATOM 381 CA ILE A 28 9.128 -6.298 1.303 1.00 0.00 C ATOM 382 C ILE A 28 10.555 -5.904 0.937 1.00 0.00 C ATOM 383 O ILE A 28 10.777 -5.138 0.000 1.00 0.00 O ATOM 384 CB ILE A 28 8.572 -7.238 0.216 1.00 0.00 C ATOM 385 CG1 ILE A 28 7.056 -7.383 0.363 1.00 0.00 C ATOM 386 CG2 ILE A 28 9.249 -8.598 0.296 1.00 0.00 C ATOM 387 CD1 ILE A 28 6.273 -6.354 -0.422 1.00 0.00 C ATOM 0 H ILE A 28 7.971 -4.698 0.596 1.00 0.00 H new ATOM 0 HA ILE A 28 9.133 -6.822 2.259 1.00 0.00 H new ATOM 0 HB ILE A 28 8.784 -6.805 -0.761 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.761 -8.380 0.036 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.792 -7.302 1.417 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.846 -9.251 -0.478 1.00 0.00 H new ATOM 0 HG22 ILE A 28 10.322 -8.479 0.148 1.00 0.00 H new ATOM 0 HG23 ILE A 28 9.064 -9.039 1.275 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.206 -6.516 -0.271 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.540 -5.354 -0.079 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.508 -6.449 -1.482 1.00 0.00 H new ATOM 399 N GLU A 29 11.519 -6.436 1.683 1.00 0.00 N ATOM 400 CA GLU A 29 12.925 -6.140 1.436 1.00 0.00 C ATOM 401 C GLU A 29 13.504 -7.087 0.388 1.00 0.00 C ATOM 402 O GLU A 29 14.208 -6.661 -0.528 1.00 0.00 O ATOM 403 CB GLU A 29 13.727 -6.247 2.735 1.00 0.00 C ATOM 404 CG GLU A 29 13.808 -4.942 3.509 1.00 0.00 C ATOM 405 CD GLU A 29 14.950 -4.925 4.506 1.00 0.00 C ATOM 406 OE1 GLU A 29 15.461 -6.015 4.840 1.00 0.00 O ATOM 407 OE2 GLU A 29 15.332 -3.824 4.953 1.00 0.00 O ATOM 0 H GLU A 29 11.352 -7.073 2.462 1.00 0.00 H new ATOM 0 HA GLU A 29 12.995 -5.120 1.057 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.275 -7.009 3.370 1.00 0.00 H new ATOM 0 HB3 GLU A 29 14.737 -6.585 2.502 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.930 -4.116 2.809 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.868 -4.778 4.036 1.00 0.00 H new ATOM 414 N HIS A 30 13.204 -8.374 0.531 1.00 0.00 N ATOM 415 CA HIS A 30 13.694 -9.382 -0.402 1.00 0.00 C ATOM 416 C HIS A 30 13.253 -9.063 -1.827 1.00 0.00 C ATOM 417 O HIS A 30 13.752 -9.649 -2.789 1.00 0.00 O ATOM 418 CB HIS A 30 13.192 -10.768 0.002 1.00 0.00 C ATOM 419 CG HIS A 30 11.877 -11.132 -0.616 1.00 0.00 C ATOM 420 ND1 HIS A 30 10.670 -10.961 0.028 1.00 0.00 N ATOM 421 CD2 HIS A 30 11.584 -11.660 -1.827 1.00 0.00 C ATOM 422 CE1 HIS A 30 9.691 -11.369 -0.760 1.00 0.00 C ATOM 423 NE2 HIS A 30 10.219 -11.797 -1.892 1.00 0.00 N ATOM 0 H HIS A 30 12.624 -8.743 1.284 1.00 0.00 H new ATOM 0 HA HIS A 30 14.783 -9.375 -0.368 1.00 0.00 H new ATOM 0 HB2 HIS A 30 13.936 -11.512 -0.282 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.098 -10.809 1.087 1.00 0.00 H new ATOM 0 HD1 HIS A 30 10.551 -10.579 0.966 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.292 -11.924 -2.599 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.638 -11.355 -0.519 1.00 0.00 H new ATOM 432 N LEU A 31 12.314 -8.132 -1.956 1.00 0.00 N ATOM 433 CA LEU A 31 11.805 -7.735 -3.264 1.00 0.00 C ATOM 434 C LEU A 31 11.871 -6.221 -3.438 1.00 0.00 C ATOM 435 O LEU A 31 11.607 -5.700 -4.521 1.00 0.00 O ATOM 436 CB LEU A 31 10.364 -8.218 -3.440 1.00 0.00 C ATOM 437 CG LEU A 31 10.192 -9.616 -4.035 1.00 0.00 C ATOM 438 CD1 LEU A 31 8.824 -10.181 -3.682 1.00 0.00 C ATOM 439 CD2 LEU A 31 10.384 -9.581 -5.544 1.00 0.00 C ATOM 0 H LEU A 31 11.890 -7.638 -1.171 1.00 0.00 H new ATOM 0 HA LEU A 31 12.432 -8.197 -4.026 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.873 -8.196 -2.467 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.839 -7.507 -4.077 1.00 0.00 H new ATOM 0 HG LEU A 31 10.953 -10.269 -3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.719 -11.176 -4.114 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.725 -10.243 -2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.047 -9.529 -4.081 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.258 -10.585 -5.950 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.646 -8.914 -5.989 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.386 -9.219 -5.775 1.00 0.00 H new ATOM 451 N GLU A 32 12.227 -5.522 -2.365 1.00 0.00 N ATOM 452 CA GLU A 32 12.330 -4.068 -2.401 1.00 0.00 C ATOM 453 C GLU A 32 11.081 -3.450 -3.023 1.00 0.00 C ATOM 454 O GLU A 32 11.171 -2.596 -3.905 1.00 0.00 O ATOM 455 CB GLU A 32 13.570 -3.641 -3.189 1.00 0.00 C ATOM 456 CG GLU A 32 14.875 -4.117 -2.574 1.00 0.00 C ATOM 457 CD GLU A 32 16.092 -3.498 -3.234 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.474 -3.965 -4.328 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.661 -2.548 -2.659 1.00 0.00 O ATOM 0 H GLU A 32 12.449 -5.939 -1.461 1.00 0.00 H new ATOM 0 HA GLU A 32 12.420 -3.710 -1.375 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.495 -4.027 -4.206 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.588 -2.554 -3.262 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.881 -3.875 -1.511 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.935 -5.202 -2.654 1.00 0.00 H new ATOM 466 N ALA A 33 9.916 -3.889 -2.558 1.00 0.00 N ATOM 467 CA ALA A 33 8.649 -3.378 -3.067 1.00 0.00 C ATOM 468 C ALA A 33 7.667 -3.115 -1.931 1.00 0.00 C ATOM 469 O ALA A 33 7.670 -3.817 -0.919 1.00 0.00 O ATOM 470 CB ALA A 33 8.051 -4.355 -4.069 1.00 0.00 C ATOM 0 H ALA A 33 9.823 -4.597 -1.830 1.00 0.00 H new ATOM 0 HA ALA A 33 8.843 -2.431 -3.570 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.105 -3.961 -4.441 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.741 -4.490 -4.902 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.878 -5.315 -3.582 1.00 0.00 H new ATOM 476 N VAL A 34 6.827 -2.100 -2.104 1.00 0.00 N ATOM 477 CA VAL A 34 5.838 -1.745 -1.092 1.00 0.00 C ATOM 478 C VAL A 34 4.420 -1.937 -1.619 1.00 0.00 C ATOM 479 O VAL A 34 4.150 -1.724 -2.801 1.00 0.00 O ATOM 480 CB VAL A 34 6.009 -0.286 -0.629 1.00 0.00 C ATOM 481 CG1 VAL A 34 5.858 0.669 -1.804 1.00 0.00 C ATOM 482 CG2 VAL A 34 5.008 0.045 0.468 1.00 0.00 C ATOM 0 H VAL A 34 6.811 -1.509 -2.935 1.00 0.00 H new ATOM 0 HA VAL A 34 6.000 -2.409 -0.243 1.00 0.00 H new ATOM 0 HB VAL A 34 7.013 -0.168 -0.222 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.982 1.695 -1.457 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.616 0.445 -2.554 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.867 0.552 -2.243 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.143 1.080 0.783 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.995 -0.090 0.089 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.168 -0.617 1.319 1.00 0.00 H new ATOM 492 N THR A 35 3.515 -2.340 -0.732 1.00 0.00 N ATOM 493 CA THR A 35 2.124 -2.562 -1.106 1.00 0.00 C ATOM 494 C THR A 35 1.198 -2.384 0.091 1.00 0.00 C ATOM 495 O THR A 35 1.621 -2.508 1.241 1.00 0.00 O ATOM 496 CB THR A 35 1.919 -3.970 -1.695 1.00 0.00 C ATOM 497 OG1 THR A 35 0.525 -4.208 -1.922 1.00 0.00 O ATOM 498 CG2 THR A 35 2.474 -5.034 -0.760 1.00 0.00 C ATOM 0 H THR A 35 3.721 -2.519 0.251 1.00 0.00 H new ATOM 0 HA THR A 35 1.878 -1.819 -1.865 1.00 0.00 H new ATOM 0 HB THR A 35 2.456 -4.025 -2.642 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.403 -5.105 -2.298 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.318 -6.020 -1.197 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.541 -4.868 -0.612 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.962 -4.978 0.200 1.00 0.00 H new ATOM 506 N CYS A 36 -0.069 -2.093 -0.185 1.00 0.00 N ATOM 507 CA CYS A 36 -1.057 -1.898 0.869 1.00 0.00 C ATOM 508 C CYS A 36 -2.154 -2.956 0.789 1.00 0.00 C ATOM 509 O CYS A 36 -2.876 -3.044 -0.205 1.00 0.00 O ATOM 510 CB CYS A 36 -1.672 -0.501 0.769 1.00 0.00 C ATOM 511 SG CYS A 36 -0.454 0.832 0.529 1.00 0.00 S ATOM 0 H CYS A 36 -0.436 -1.987 -1.131 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.551 -1.997 1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.380 -0.486 -0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.240 -0.300 1.677 1.00 0.00 H new ATOM 516 N LYS A 37 -2.274 -3.757 1.842 1.00 0.00 N ATOM 517 CA LYS A 37 -3.283 -4.808 1.893 1.00 0.00 C ATOM 518 C LYS A 37 -4.660 -4.226 2.196 1.00 0.00 C ATOM 519 O LYS A 37 -4.874 -3.630 3.252 1.00 0.00 O ATOM 520 CB LYS A 37 -2.912 -5.848 2.953 1.00 0.00 C ATOM 521 CG LYS A 37 -3.940 -6.956 3.104 1.00 0.00 C ATOM 522 CD LYS A 37 -3.751 -8.039 2.055 1.00 0.00 C ATOM 523 CE LYS A 37 -2.800 -9.123 2.540 1.00 0.00 C ATOM 524 NZ LYS A 37 -3.386 -9.918 3.654 1.00 0.00 N ATOM 0 H LYS A 37 -1.684 -3.698 2.672 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.319 -5.291 0.916 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.949 -6.290 2.695 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.786 -5.347 3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.861 -7.394 4.099 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.943 -6.537 3.019 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.716 -8.483 1.810 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.362 -7.596 1.138 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.553 -9.787 1.711 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.868 -8.666 2.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.934 -10.854 3.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.227 -9.423 4.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.408 -10.033 3.498 1.00 0.00 H new ATOM 538 N CYS A 38 -5.591 -4.404 1.265 1.00 0.00 N ATOM 539 CA CYS A 38 -6.947 -3.897 1.432 1.00 0.00 C ATOM 540 C CYS A 38 -7.825 -4.920 2.148 1.00 0.00 C ATOM 541 O CYS A 38 -7.878 -6.086 1.760 1.00 0.00 O ATOM 542 CB CYS A 38 -7.556 -3.550 0.072 1.00 0.00 C ATOM 543 SG CYS A 38 -6.365 -2.859 -1.121 1.00 0.00 S ATOM 0 H CYS A 38 -5.431 -4.896 0.386 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.898 -2.995 2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.002 -4.449 -0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.364 -2.833 0.220 1.00 0.00 H new ATOM 548 N GLN A 39 -8.512 -4.473 3.195 1.00 0.00 N ATOM 549 CA GLN A 39 -9.386 -5.349 3.965 1.00 0.00 C ATOM 550 C GLN A 39 -10.435 -5.997 3.067 1.00 0.00 C ATOM 551 O GLN A 39 -10.504 -5.711 1.872 1.00 0.00 O ATOM 552 CB GLN A 39 -10.072 -4.564 5.085 1.00 0.00 C ATOM 553 CG GLN A 39 -9.103 -3.989 6.106 1.00 0.00 C ATOM 554 CD GLN A 39 -9.772 -3.026 7.066 1.00 0.00 C ATOM 555 OE1 GLN A 39 -10.141 -1.913 6.691 1.00 0.00 O ATOM 556 NE2 GLN A 39 -9.933 -3.450 8.315 1.00 0.00 N ATOM 0 H GLN A 39 -8.480 -3.510 3.529 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.773 -6.136 4.405 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.650 -3.750 4.646 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -10.779 -5.218 5.595 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.650 -4.804 6.671 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.295 -3.475 5.585 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -9.612 -4.380 8.583 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.377 -2.845 9.006 1.00 0.00 H new ATOM 565 N GLN A 40 -11.247 -6.873 3.651 1.00 0.00 N ATOM 566 CA GLN A 40 -12.291 -7.562 2.902 1.00 0.00 C ATOM 567 C GLN A 40 -13.221 -6.565 2.219 1.00 0.00 C ATOM 568 O GLN A 40 -13.622 -6.761 1.073 1.00 0.00 O ATOM 569 CB GLN A 40 -13.095 -8.475 3.830 1.00 0.00 C ATOM 570 CG GLN A 40 -14.338 -9.060 3.180 1.00 0.00 C ATOM 571 CD GLN A 40 -14.029 -10.255 2.299 1.00 0.00 C ATOM 572 OE1 GLN A 40 -13.079 -10.233 1.515 1.00 0.00 O ATOM 573 NE2 GLN A 40 -14.831 -11.306 2.424 1.00 0.00 N ATOM 0 H GLN A 40 -11.202 -7.122 4.639 1.00 0.00 H new ATOM 0 HA GLN A 40 -11.812 -8.168 2.133 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -12.455 -9.289 4.169 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -13.389 -7.911 4.715 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -15.043 -9.358 3.956 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -14.828 -8.290 2.583 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -15.606 -11.280 3.087 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -14.672 -12.139 1.858 1.00 0.00 H new ATOM 582 N GLU A 41 -13.559 -5.495 2.932 1.00 0.00 N ATOM 583 CA GLU A 41 -14.443 -4.467 2.394 1.00 0.00 C ATOM 584 C GLU A 41 -13.712 -3.603 1.370 1.00 0.00 C ATOM 585 O GLU A 41 -14.276 -3.230 0.341 1.00 0.00 O ATOM 586 CB GLU A 41 -14.988 -3.590 3.523 1.00 0.00 C ATOM 587 CG GLU A 41 -15.821 -4.353 4.539 1.00 0.00 C ATOM 588 CD GLU A 41 -14.980 -5.246 5.430 1.00 0.00 C ATOM 589 OE1 GLU A 41 -14.201 -4.708 6.244 1.00 0.00 O ATOM 590 OE2 GLU A 41 -15.102 -6.484 5.313 1.00 0.00 O ATOM 0 H GLU A 41 -13.235 -5.317 3.883 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.276 -4.964 1.896 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -14.153 -3.112 4.036 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.595 -2.794 3.092 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -16.372 -3.644 5.157 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -16.559 -4.960 4.015 1.00 0.00 H new ATOM 597 N TYR A 42 -12.455 -3.288 1.661 1.00 0.00 N ATOM 598 CA TYR A 42 -11.648 -2.465 0.768 1.00 0.00 C ATOM 599 C TYR A 42 -10.995 -3.316 -0.316 1.00 0.00 C ATOM 600 O TYR A 42 -10.892 -4.536 -0.186 1.00 0.00 O ATOM 601 CB TYR A 42 -10.574 -1.718 1.561 1.00 0.00 C ATOM 602 CG TYR A 42 -11.132 -0.664 2.491 1.00 0.00 C ATOM 603 CD1 TYR A 42 -11.741 -1.018 3.689 1.00 0.00 C ATOM 604 CD2 TYR A 42 -11.050 0.686 2.172 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.252 -0.059 4.541 1.00 0.00 C ATOM 606 CE2 TYR A 42 -11.558 1.652 3.019 1.00 0.00 C ATOM 607 CZ TYR A 42 -12.158 1.275 4.203 1.00 0.00 C ATOM 608 OH TYR A 42 -12.666 2.234 5.048 1.00 0.00 O ATOM 0 H TYR A 42 -11.973 -3.590 2.508 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.307 -1.741 0.288 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.998 -2.437 2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -9.882 -1.246 0.864 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.816 -2.061 3.958 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.581 0.985 1.246 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.723 -0.352 5.468 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -11.486 2.697 2.756 1.00 0.00 H new ATOM 0 HH TYR A 42 -12.167 3.069 4.932 1.00 0.00 H new ATOM 618 N PHE A 43 -10.554 -2.664 -1.387 1.00 0.00 N ATOM 619 CA PHE A 43 -9.911 -3.359 -2.495 1.00 0.00 C ATOM 620 C PHE A 43 -9.007 -2.413 -3.280 1.00 0.00 C ATOM 621 O PHE A 43 -8.955 -1.215 -3.004 1.00 0.00 O ATOM 622 CB PHE A 43 -10.964 -3.965 -3.425 1.00 0.00 C ATOM 623 CG PHE A 43 -12.105 -3.036 -3.724 1.00 0.00 C ATOM 624 CD1 PHE A 43 -13.098 -2.810 -2.783 1.00 0.00 C ATOM 625 CD2 PHE A 43 -12.186 -2.387 -4.946 1.00 0.00 C ATOM 626 CE1 PHE A 43 -14.149 -1.956 -3.056 1.00 0.00 C ATOM 627 CE2 PHE A 43 -13.235 -1.531 -5.224 1.00 0.00 C ATOM 628 CZ PHE A 43 -14.217 -1.315 -4.278 1.00 0.00 C ATOM 0 H PHE A 43 -10.631 -1.654 -1.511 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.298 -4.159 -2.081 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.487 -4.255 -4.361 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.356 -4.876 -2.972 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -13.049 -3.307 -1.826 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -11.420 -2.552 -5.690 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -14.917 -1.790 -2.315 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -13.286 -1.032 -6.180 1.00 0.00 H new ATOM 0 HZ PHE A 43 -15.037 -0.646 -4.493 1.00 0.00 H new ATOM 638 N GLY A 44 -8.295 -2.961 -4.260 1.00 0.00 N ATOM 639 CA GLY A 44 -7.402 -2.153 -5.070 1.00 0.00 C ATOM 640 C GLY A 44 -5.983 -2.146 -4.538 1.00 0.00 C ATOM 641 O GLY A 44 -5.562 -3.088 -3.867 1.00 0.00 O ATOM 0 H GLY A 44 -8.321 -3.950 -4.507 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.402 -2.531 -6.092 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.777 -1.130 -5.109 1.00 0.00 H new ATOM 645 N GLU A 45 -5.244 -1.083 -4.839 1.00 0.00 N ATOM 646 CA GLU A 45 -3.863 -0.961 -4.388 1.00 0.00 C ATOM 647 C GLU A 45 -3.770 -0.055 -3.163 1.00 0.00 C ATOM 648 O GLU A 45 -3.092 -0.380 -2.188 1.00 0.00 O ATOM 649 CB GLU A 45 -2.983 -0.410 -5.511 1.00 0.00 C ATOM 650 CG GLU A 45 -1.509 -0.337 -5.150 1.00 0.00 C ATOM 651 CD GLU A 45 -0.731 0.597 -6.056 1.00 0.00 C ATOM 652 OE1 GLU A 45 -1.331 1.566 -6.566 1.00 0.00 O ATOM 653 OE2 GLU A 45 0.478 0.358 -6.256 1.00 0.00 O ATOM 0 H GLU A 45 -5.578 -0.294 -5.393 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.508 -1.954 -4.113 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.101 -1.037 -6.395 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.332 0.587 -5.779 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.408 -0.003 -4.117 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.075 -1.336 -5.206 1.00 0.00 H new ATOM 660 N ARG A 46 -4.454 1.083 -3.222 1.00 0.00 N ATOM 661 CA ARG A 46 -4.447 2.036 -2.119 1.00 0.00 C ATOM 662 C ARG A 46 -5.347 1.560 -0.983 1.00 0.00 C ATOM 663 O ARG A 46 -5.029 1.742 0.193 1.00 0.00 O ATOM 664 CB ARG A 46 -4.905 3.413 -2.605 1.00 0.00 C ATOM 665 CG ARG A 46 -3.846 4.164 -3.395 1.00 0.00 C ATOM 666 CD ARG A 46 -4.233 5.619 -3.603 1.00 0.00 C ATOM 667 NE ARG A 46 -3.311 6.308 -4.502 1.00 0.00 N ATOM 668 CZ ARG A 46 -3.433 7.586 -4.842 1.00 0.00 C ATOM 669 NH1 ARG A 46 -4.433 8.311 -4.360 1.00 0.00 N ATOM 670 NH2 ARG A 46 -2.554 8.142 -5.666 1.00 0.00 N ATOM 0 H ARG A 46 -5.020 1.367 -4.022 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.427 2.111 -1.743 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.792 3.293 -3.226 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.198 4.014 -1.744 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -2.893 4.112 -2.869 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.703 3.683 -4.362 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.243 5.671 -4.010 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.251 6.130 -2.641 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.530 5.778 -4.890 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.111 7.887 -3.726 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.524 9.292 -4.623 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.783 7.588 -6.039 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.649 9.124 -5.926 1.00 0.00 H new ATOM 684 N CYS A 47 -6.472 0.951 -1.342 1.00 0.00 N ATOM 685 CA CYS A 47 -7.420 0.450 -0.354 1.00 0.00 C ATOM 686 C CYS A 47 -8.119 1.602 0.363 1.00 0.00 C ATOM 687 O CYS A 47 -8.149 1.656 1.591 1.00 0.00 O ATOM 688 CB CYS A 47 -6.704 -0.439 0.665 1.00 0.00 C ATOM 689 SG CYS A 47 -5.366 -1.452 -0.043 1.00 0.00 S ATOM 0 H CYS A 47 -6.750 0.792 -2.311 1.00 0.00 H new ATOM 0 HA CYS A 47 -8.173 -0.140 -0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.291 0.190 1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.435 -1.098 1.134 1.00 0.00 H new ATOM 694 N GLY A 48 -8.682 2.521 -0.416 1.00 0.00 N ATOM 695 CA GLY A 48 -9.374 3.659 0.161 1.00 0.00 C ATOM 696 C GLY A 48 -10.880 3.546 0.035 1.00 0.00 C ATOM 697 O GLY A 48 -11.621 4.152 0.809 1.00 0.00 O ATOM 0 H GLY A 48 -8.671 2.498 -1.436 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.106 3.748 1.214 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -9.039 4.572 -0.331 1.00 0.00 H new ATOM 701 N GLU A 49 -11.335 2.770 -0.944 1.00 0.00 N ATOM 702 CA GLU A 49 -12.763 2.583 -1.169 1.00 0.00 C ATOM 703 C GLU A 49 -13.235 1.252 -0.591 1.00 0.00 C ATOM 704 O GLU A 49 -12.580 0.222 -0.756 1.00 0.00 O ATOM 705 CB GLU A 49 -13.078 2.642 -2.665 1.00 0.00 C ATOM 706 CG GLU A 49 -13.099 4.053 -3.228 1.00 0.00 C ATOM 707 CD GLU A 49 -14.258 4.875 -2.696 1.00 0.00 C ATOM 708 OE1 GLU A 49 -14.194 5.303 -1.525 1.00 0.00 O ATOM 709 OE2 GLU A 49 -15.228 5.091 -3.453 1.00 0.00 O ATOM 0 H GLU A 49 -10.735 2.261 -1.593 1.00 0.00 H new ATOM 0 HA GLU A 49 -13.293 3.389 -0.661 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -12.337 2.055 -3.207 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -14.047 2.175 -2.842 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -12.161 4.552 -2.983 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -13.160 4.006 -4.315 1.00 0.00 H new ATOM 716 N LYS A 50 -14.377 1.280 0.088 1.00 0.00 N ATOM 717 CA LYS A 50 -14.940 0.078 0.691 1.00 0.00 C ATOM 718 C LYS A 50 -16.381 -0.134 0.240 1.00 0.00 C ATOM 719 O LYS A 50 -17.178 -0.755 0.945 1.00 0.00 O ATOM 720 CB LYS A 50 -14.880 0.172 2.217 1.00 0.00 C ATOM 721 CG LYS A 50 -15.826 1.207 2.800 1.00 0.00 C ATOM 722 CD LYS A 50 -16.026 1.002 4.293 1.00 0.00 C ATOM 723 CE LYS A 50 -17.244 1.759 4.801 1.00 0.00 C ATOM 724 NZ LYS A 50 -16.990 3.223 4.889 1.00 0.00 N ATOM 0 H LYS A 50 -14.931 2.124 0.234 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.346 -0.775 0.362 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.115 -0.804 2.642 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.861 0.413 2.518 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.430 2.206 2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -16.788 1.149 2.292 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -16.143 -0.061 4.503 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -15.138 1.337 4.830 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -18.088 1.576 4.136 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -17.524 1.379 5.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -17.844 3.703 5.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.201 3.400 5.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.748 3.591 3.947 1.00 0.00 H new TER 738 LYS A 50