USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 207 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD Set 1.1: A 30 LYS NZ :NH3+ -164:sc= 0.751 (180deg=-0.425) USER MOD Set 1.2: A 31 ASN : amide:sc= -1.72! C(o=-0.97!,f=-7.9!) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -117:sc= 0.046 (180deg=-0.392) USER MOD Set 2.2: A 16 TYR OH : rot 180:sc= 0.388 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.271 (180deg=-0.271) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.144 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.157 3.483 3.160 1.00 0.00 N ATOM 2 CA GLY A 1 4.635 4.403 2.148 1.00 0.00 C ATOM 3 C GLY A 1 5.402 3.716 1.033 1.00 0.00 C ATOM 4 O GLY A 1 5.420 4.190 -0.103 1.00 0.00 O ATOM 0 H2 GLY A 1 3.642 4.011 3.893 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.786 4.937 1.721 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.277 5.148 2.617 1.00 0.00 H new ATOM 8 N SER A 2 6.046 2.607 1.354 1.00 0.00 N ATOM 9 CA SER A 2 6.832 1.871 0.375 1.00 0.00 C ATOM 10 C SER A 2 5.993 0.825 -0.358 1.00 0.00 C ATOM 11 O SER A 2 5.682 -0.234 0.185 1.00 0.00 O ATOM 12 CB SER A 2 8.018 1.206 1.070 1.00 0.00 C ATOM 13 OG SER A 2 8.757 2.154 1.818 1.00 0.00 O ATOM 0 H SER A 2 6.041 2.195 2.287 1.00 0.00 H new ATOM 0 HA SER A 2 7.192 2.579 -0.372 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.662 0.414 1.729 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.664 0.737 0.328 1.00 0.00 H new ATOM 0 HG SER A 2 9.511 1.708 2.257 1.00 0.00 H new ATOM 19 N ILE A 3 5.637 1.125 -1.599 1.00 0.00 N ATOM 20 CA ILE A 3 4.839 0.208 -2.410 1.00 0.00 C ATOM 21 C ILE A 3 5.637 -1.045 -2.803 1.00 0.00 C ATOM 22 O ILE A 3 5.193 -2.163 -2.532 1.00 0.00 O ATOM 23 CB ILE A 3 4.271 0.895 -3.686 1.00 0.00 C ATOM 24 CG1 ILE A 3 3.138 1.869 -3.335 1.00 0.00 C ATOM 25 CG2 ILE A 3 3.775 -0.141 -4.687 1.00 0.00 C ATOM 26 CD1 ILE A 3 3.598 3.150 -2.676 1.00 0.00 C ATOM 0 H ILE A 3 5.887 1.995 -2.069 1.00 0.00 H new ATOM 0 HA ILE A 3 3.999 -0.096 -1.786 1.00 0.00 H new ATOM 0 HB ILE A 3 5.084 1.461 -4.141 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.594 2.118 -4.246 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.435 1.366 -2.672 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.383 0.364 -5.570 1.00 0.00 H new ATOM 0 HG22 ILE A 3 4.601 -0.791 -4.977 1.00 0.00 H new ATOM 0 HG23 ILE A 3 2.986 -0.739 -4.231 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.734 3.780 -2.462 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.115 2.915 -1.746 1.00 0.00 H new ATOM 0 HD13 ILE A 3 4.277 3.680 -3.344 1.00 0.00 H new ATOM 38 N PRO A 4 6.819 -0.893 -3.450 1.00 0.00 N ATOM 39 CA PRO A 4 7.642 -2.040 -3.873 1.00 0.00 C ATOM 40 C PRO A 4 8.040 -2.945 -2.711 1.00 0.00 C ATOM 41 O PRO A 4 8.216 -4.148 -2.885 1.00 0.00 O ATOM 42 CB PRO A 4 8.886 -1.391 -4.491 1.00 0.00 C ATOM 43 CG PRO A 4 8.452 -0.021 -4.872 1.00 0.00 C ATOM 44 CD PRO A 4 7.447 0.388 -3.837 1.00 0.00 C ATOM 0 HA PRO A 4 7.096 -2.687 -4.559 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.711 -1.361 -3.779 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.234 -1.951 -5.359 1.00 0.00 H new ATOM 0 HG2 PRO A 4 9.297 0.667 -4.890 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.013 -0.013 -5.869 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.922 0.877 -2.986 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.716 1.089 -4.240 1.00 0.00 H new ATOM 52 N ALA A 5 8.184 -2.355 -1.532 1.00 0.00 N ATOM 53 CA ALA A 5 8.565 -3.106 -0.342 1.00 0.00 C ATOM 54 C ALA A 5 7.444 -4.033 0.114 1.00 0.00 C ATOM 55 O ALA A 5 7.698 -5.102 0.662 1.00 0.00 O ATOM 56 CB ALA A 5 8.959 -2.159 0.780 1.00 0.00 C ATOM 0 H ALA A 5 8.043 -1.357 -1.373 1.00 0.00 H new ATOM 0 HA ALA A 5 9.425 -3.724 -0.600 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.241 -2.736 1.661 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.804 -1.548 0.461 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.116 -1.513 1.024 1.00 0.00 H new ATOM 62 N CYS A 6 6.206 -3.611 -0.104 1.00 0.00 N ATOM 63 CA CYS A 6 5.055 -4.409 0.294 1.00 0.00 C ATOM 64 C CYS A 6 4.773 -5.504 -0.729 1.00 0.00 C ATOM 65 O CYS A 6 4.671 -6.679 -0.380 1.00 0.00 O ATOM 66 CB CYS A 6 3.822 -3.523 0.465 1.00 0.00 C ATOM 67 SG CYS A 6 2.433 -4.358 1.290 1.00 0.00 S ATOM 0 H CYS A 6 5.974 -2.725 -0.552 1.00 0.00 H new ATOM 0 HA CYS A 6 5.286 -4.880 1.250 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.097 -2.639 1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.496 -3.176 -0.515 1.00 0.00 H new ATOM 72 N GLY A 7 4.655 -5.100 -1.995 1.00 0.00 N ATOM 73 CA GLY A 7 4.392 -6.043 -3.068 1.00 0.00 C ATOM 74 C GLY A 7 3.096 -6.816 -2.887 1.00 0.00 C ATOM 75 O GLY A 7 3.053 -8.018 -3.135 1.00 0.00 O ATOM 0 H GLY A 7 4.738 -4.129 -2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.356 -5.504 -4.015 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.221 -6.748 -3.134 1.00 0.00 H new ATOM 79 N GLU A 8 2.043 -6.124 -2.461 1.00 0.00 N ATOM 80 CA GLU A 8 0.747 -6.759 -2.252 1.00 0.00 C ATOM 81 C GLU A 8 -0.378 -5.729 -2.330 1.00 0.00 C ATOM 82 O GLU A 8 -0.218 -4.574 -1.925 1.00 0.00 O ATOM 83 CB GLU A 8 0.720 -7.490 -0.901 1.00 0.00 C ATOM 84 CG GLU A 8 -0.636 -8.079 -0.522 1.00 0.00 C ATOM 85 CD GLU A 8 -1.159 -9.114 -1.510 1.00 0.00 C ATOM 86 OE1 GLU A 8 -1.431 -8.751 -2.679 1.00 0.00 O ATOM 87 OE2 GLU A 8 -1.321 -10.283 -1.109 1.00 0.00 O ATOM 0 H GLU A 8 2.062 -5.125 -2.254 1.00 0.00 H new ATOM 0 HA GLU A 8 0.591 -7.492 -3.044 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.456 -8.293 -0.923 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.030 -6.795 -0.121 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.559 -8.539 0.463 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.362 -7.270 -0.440 1.00 0.00 H new ATOM 94 N SER A 9 -1.509 -6.164 -2.852 1.00 0.00 N ATOM 95 CA SER A 9 -2.682 -5.324 -2.997 1.00 0.00 C ATOM 96 C SER A 9 -3.565 -5.418 -1.752 1.00 0.00 C ATOM 97 O SER A 9 -3.446 -6.358 -0.969 1.00 0.00 O ATOM 98 CB SER A 9 -3.464 -5.750 -4.242 1.00 0.00 C ATOM 99 OG SER A 9 -3.841 -7.117 -4.177 1.00 0.00 O ATOM 0 H SER A 9 -1.640 -7.117 -3.190 1.00 0.00 H new ATOM 0 HA SER A 9 -2.367 -4.287 -3.111 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.355 -5.130 -4.343 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.856 -5.581 -5.131 1.00 0.00 H new ATOM 0 HG SER A 9 -4.340 -7.358 -4.986 1.00 0.00 H new ATOM 105 N CYS A 10 -4.456 -4.454 -1.568 1.00 0.00 N ATOM 106 CA CYS A 10 -5.343 -4.479 -0.411 1.00 0.00 C ATOM 107 C CYS A 10 -6.597 -5.277 -0.738 1.00 0.00 C ATOM 108 O CYS A 10 -7.341 -5.693 0.154 1.00 0.00 O ATOM 109 CB CYS A 10 -5.698 -3.060 0.056 1.00 0.00 C ATOM 110 SG CYS A 10 -6.592 -2.032 -1.154 1.00 0.00 S ATOM 0 H CYS A 10 -4.584 -3.657 -2.192 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.821 -4.966 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.303 -3.135 0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.777 -2.547 0.331 1.00 0.00 H new ATOM 115 N PHE A 11 -6.807 -5.504 -2.033 1.00 0.00 N ATOM 116 CA PHE A 11 -7.949 -6.268 -2.517 1.00 0.00 C ATOM 117 C PHE A 11 -9.252 -5.660 -1.999 1.00 0.00 C ATOM 118 O PHE A 11 -10.127 -6.366 -1.498 1.00 0.00 O ATOM 119 CB PHE A 11 -7.822 -7.741 -2.098 1.00 0.00 C ATOM 120 CG PHE A 11 -8.777 -8.666 -2.803 1.00 0.00 C ATOM 121 CD1 PHE A 11 -8.947 -8.593 -4.178 1.00 0.00 C ATOM 122 CD2 PHE A 11 -9.502 -9.607 -2.091 1.00 0.00 C ATOM 123 CE1 PHE A 11 -9.824 -9.442 -4.827 1.00 0.00 C ATOM 124 CE2 PHE A 11 -10.380 -10.459 -2.735 1.00 0.00 C ATOM 125 CZ PHE A 11 -10.541 -10.377 -4.104 1.00 0.00 C ATOM 0 H PHE A 11 -6.191 -5.164 -2.772 1.00 0.00 H new ATOM 0 HA PHE A 11 -7.965 -6.226 -3.606 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.802 -8.075 -2.289 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -7.986 -7.817 -1.023 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.388 -7.865 -4.747 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -9.380 -9.676 -1.020 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -9.949 -9.375 -5.898 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -10.940 -11.188 -2.168 1.00 0.00 H new ATOM 0 HZ PHE A 11 -11.226 -11.042 -4.609 1.00 0.00 H new ATOM 135 N LYS A 12 -9.353 -4.337 -2.125 1.00 0.00 N ATOM 136 CA LYS A 12 -10.529 -3.587 -1.682 1.00 0.00 C ATOM 137 C LYS A 12 -10.741 -3.717 -0.174 1.00 0.00 C ATOM 138 O LYS A 12 -11.862 -3.935 0.281 1.00 0.00 O ATOM 139 CB LYS A 12 -11.803 -4.041 -2.420 1.00 0.00 C ATOM 140 CG LYS A 12 -11.806 -3.771 -3.920 1.00 0.00 C ATOM 141 CD LYS A 12 -11.110 -4.875 -4.703 1.00 0.00 C ATOM 142 CE LYS A 12 -11.196 -4.633 -6.201 1.00 0.00 C ATOM 143 NZ LYS A 12 -10.577 -5.740 -6.981 1.00 0.00 N ATOM 0 H LYS A 12 -8.623 -3.755 -2.536 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.339 -2.541 -1.922 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.938 -5.110 -2.258 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.662 -3.540 -1.974 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.834 -3.674 -4.268 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.311 -2.820 -4.118 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.064 -4.932 -4.402 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.564 -5.836 -4.462 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.241 -4.525 -6.491 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.699 -3.695 -6.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.657 -5.535 -7.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.573 -5.827 -6.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.068 -6.632 -6.768 1.00 0.00 H new ATOM 157 N GLY A 13 -9.672 -3.580 0.604 1.00 0.00 N ATOM 158 CA GLY A 13 -9.824 -3.685 2.039 1.00 0.00 C ATOM 159 C GLY A 13 -8.518 -3.830 2.797 1.00 0.00 C ATOM 160 O GLY A 13 -7.598 -3.028 2.643 1.00 0.00 O ATOM 0 H GLY A 13 -8.723 -3.402 0.274 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.345 -2.800 2.403 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.458 -4.543 2.264 1.00 0.00 H new ATOM 164 N LYS A 14 -8.476 -4.854 3.643 1.00 0.00 N ATOM 165 CA LYS A 14 -7.334 -5.156 4.499 1.00 0.00 C ATOM 166 C LYS A 14 -6.050 -5.445 3.719 1.00 0.00 C ATOM 167 O LYS A 14 -6.082 -5.843 2.555 1.00 0.00 O ATOM 168 CB LYS A 14 -7.698 -6.352 5.387 1.00 0.00 C ATOM 169 CG LYS A 14 -8.325 -7.515 4.620 1.00 0.00 C ATOM 170 CD LYS A 14 -7.289 -8.280 3.819 1.00 0.00 C ATOM 171 CE LYS A 14 -7.913 -9.096 2.699 1.00 0.00 C ATOM 172 NZ LYS A 14 -8.063 -8.299 1.445 1.00 0.00 N ATOM 0 H LYS A 14 -9.249 -5.510 3.755 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.124 -4.271 5.100 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.800 -6.704 5.894 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.392 -6.022 6.160 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.816 -8.191 5.320 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.096 -7.136 3.950 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.569 -7.579 3.397 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.736 -8.943 4.484 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.295 -9.972 2.501 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.890 -9.460 3.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.072 -8.212 1.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.657 -7.352 1.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.564 -8.778 0.668 1.00 0.00 H new ATOM 186 N CYS A 15 -4.925 -5.274 4.395 1.00 0.00 N ATOM 187 CA CYS A 15 -3.618 -5.538 3.813 1.00 0.00 C ATOM 188 C CYS A 15 -3.068 -6.855 4.339 1.00 0.00 C ATOM 189 O CYS A 15 -3.294 -7.208 5.495 1.00 0.00 O ATOM 190 CB CYS A 15 -2.653 -4.396 4.124 1.00 0.00 C ATOM 191 SG CYS A 15 -3.028 -2.862 3.219 1.00 0.00 S ATOM 0 H CYS A 15 -4.892 -4.949 5.361 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.726 -5.610 2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.677 -4.192 5.194 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.638 -4.712 3.882 1.00 0.00 H new ATOM 196 N TYR A 16 -2.369 -7.584 3.483 1.00 0.00 N ATOM 197 CA TYR A 16 -1.808 -8.871 3.856 1.00 0.00 C ATOM 198 C TYR A 16 -0.445 -8.690 4.509 1.00 0.00 C ATOM 199 O TYR A 16 -0.179 -9.237 5.578 1.00 0.00 O ATOM 200 CB TYR A 16 -1.700 -9.779 2.625 1.00 0.00 C ATOM 201 CG TYR A 16 -3.010 -9.953 1.881 1.00 0.00 C ATOM 202 CD1 TYR A 16 -3.582 -8.895 1.184 1.00 0.00 C ATOM 203 CD2 TYR A 16 -3.677 -11.172 1.877 1.00 0.00 C ATOM 204 CE1 TYR A 16 -4.774 -9.042 0.509 1.00 0.00 C ATOM 205 CE2 TYR A 16 -4.875 -11.327 1.203 1.00 0.00 C ATOM 206 CZ TYR A 16 -5.418 -10.256 0.522 1.00 0.00 C ATOM 207 OH TYR A 16 -6.616 -10.397 -0.143 1.00 0.00 O ATOM 0 H TYR A 16 -2.177 -7.304 2.521 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.473 -9.344 4.579 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.957 -9.365 1.943 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.336 -10.758 2.937 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.082 -7.938 1.171 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.254 -12.011 2.408 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.200 -8.207 -0.028 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.383 -12.280 1.210 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.942 -11.315 -0.039 1.00 0.00 H new ATOM 217 N THR A 17 0.416 -7.920 3.858 1.00 0.00 N ATOM 218 CA THR A 17 1.749 -7.669 4.373 1.00 0.00 C ATOM 219 C THR A 17 1.698 -6.741 5.596 1.00 0.00 C ATOM 220 O THR A 17 1.117 -5.646 5.548 1.00 0.00 O ATOM 221 CB THR A 17 2.649 -7.060 3.282 1.00 0.00 C ATOM 222 OG1 THR A 17 2.470 -7.781 2.056 1.00 0.00 O ATOM 223 CG2 THR A 17 4.115 -7.109 3.689 1.00 0.00 C ATOM 0 H THR A 17 0.212 -7.459 2.971 1.00 0.00 H new ATOM 0 HA THR A 17 2.174 -8.624 4.682 1.00 0.00 H new ATOM 0 HB THR A 17 2.365 -6.017 3.147 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.042 -7.392 1.361 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.727 -6.672 2.899 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.256 -6.545 4.611 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.414 -8.145 3.848 1.00 0.00 H new ATOM 231 N PRO A 18 2.296 -7.177 6.718 1.00 0.00 N ATOM 232 CA PRO A 18 2.309 -6.407 7.961 1.00 0.00 C ATOM 233 C PRO A 18 2.919 -5.019 7.792 1.00 0.00 C ATOM 234 O PRO A 18 4.012 -4.856 7.240 1.00 0.00 O ATOM 235 CB PRO A 18 3.164 -7.246 8.909 1.00 0.00 C ATOM 236 CG PRO A 18 3.128 -8.626 8.350 1.00 0.00 C ATOM 237 CD PRO A 18 2.988 -8.470 6.862 1.00 0.00 C ATOM 0 HA PRO A 18 1.296 -6.230 8.323 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.185 -6.867 8.958 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.766 -7.222 9.924 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.038 -9.172 8.601 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.293 -9.192 8.763 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.958 -8.464 6.366 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.411 -9.285 6.425 1.00 0.00 H new ATOM 245 N GLY A 19 2.202 -4.023 8.280 1.00 0.00 N ATOM 246 CA GLY A 19 2.668 -2.657 8.190 1.00 0.00 C ATOM 247 C GLY A 19 2.233 -1.969 6.912 1.00 0.00 C ATOM 248 O GLY A 19 2.520 -0.790 6.715 1.00 0.00 O ATOM 0 H GLY A 19 1.299 -4.136 8.740 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.294 -2.094 9.045 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.756 -2.645 8.251 1.00 0.00 H new ATOM 252 N CYS A 20 1.547 -2.693 6.036 1.00 0.00 N ATOM 253 CA CYS A 20 1.089 -2.105 4.788 1.00 0.00 C ATOM 254 C CYS A 20 -0.295 -1.495 4.938 1.00 0.00 C ATOM 255 O CYS A 20 -1.129 -1.980 5.702 1.00 0.00 O ATOM 256 CB CYS A 20 1.051 -3.137 3.668 1.00 0.00 C ATOM 257 SG CYS A 20 2.664 -3.850 3.241 1.00 0.00 S ATOM 0 H CYS A 20 1.299 -3.674 6.165 1.00 0.00 H new ATOM 0 HA CYS A 20 1.803 -1.322 4.533 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.377 -3.944 3.958 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.627 -2.672 2.778 1.00 0.00 H new ATOM 262 N SER A 21 -0.529 -0.442 4.182 1.00 0.00 N ATOM 263 CA SER A 21 -1.809 0.247 4.175 1.00 0.00 C ATOM 264 C SER A 21 -2.189 0.545 2.731 1.00 0.00 C ATOM 265 O SER A 21 -1.322 0.899 1.936 1.00 0.00 O ATOM 266 CB SER A 21 -1.719 1.540 4.986 1.00 0.00 C ATOM 267 OG SER A 21 -1.222 1.286 6.288 1.00 0.00 O ATOM 0 H SER A 21 0.163 -0.037 3.552 1.00 0.00 H new ATOM 0 HA SER A 21 -2.573 -0.381 4.633 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.068 2.250 4.476 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.704 2.002 5.052 1.00 0.00 H new ATOM 0 HG SER A 21 -1.171 2.127 6.789 1.00 0.00 H new ATOM 273 N CYS A 22 -3.462 0.386 2.377 1.00 0.00 N ATOM 274 CA CYS A 22 -3.903 0.640 1.004 1.00 0.00 C ATOM 275 C CYS A 22 -3.930 2.146 0.727 1.00 0.00 C ATOM 276 O CYS A 22 -4.986 2.738 0.517 1.00 0.00 O ATOM 277 CB CYS A 22 -5.280 0.007 0.732 1.00 0.00 C ATOM 278 SG CYS A 22 -5.655 -0.227 -1.044 1.00 0.00 S ATOM 0 H CYS A 22 -4.201 0.086 3.013 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.189 0.174 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.329 -0.960 1.233 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.052 0.636 1.176 1.00 0.00 H new ATOM 283 N SER A 23 -2.743 2.753 0.753 1.00 0.00 N ATOM 284 CA SER A 23 -2.574 4.183 0.527 1.00 0.00 C ATOM 285 C SER A 23 -2.999 4.572 -0.887 1.00 0.00 C ATOM 286 O SER A 23 -3.269 5.739 -1.168 1.00 0.00 O ATOM 287 CB SER A 23 -1.112 4.570 0.777 1.00 0.00 C ATOM 288 OG SER A 23 -0.695 4.155 2.068 1.00 0.00 O ATOM 0 H SER A 23 -1.868 2.260 0.933 1.00 0.00 H new ATOM 0 HA SER A 23 -3.214 4.725 1.223 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.475 4.113 0.020 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.995 5.650 0.682 1.00 0.00 H new ATOM 0 HG SER A 23 0.241 4.410 2.207 1.00 0.00 H new ATOM 294 N LYS A 24 -3.069 3.584 -1.766 1.00 0.00 N ATOM 295 CA LYS A 24 -3.481 3.810 -3.137 1.00 0.00 C ATOM 296 C LYS A 24 -4.228 2.589 -3.655 1.00 0.00 C ATOM 297 O LYS A 24 -3.647 1.530 -3.874 1.00 0.00 O ATOM 298 CB LYS A 24 -2.276 4.143 -4.028 1.00 0.00 C ATOM 299 CG LYS A 24 -1.089 3.206 -3.858 1.00 0.00 C ATOM 300 CD LYS A 24 0.085 3.633 -4.727 1.00 0.00 C ATOM 301 CE LYS A 24 0.575 5.026 -4.362 1.00 0.00 C ATOM 302 NZ LYS A 24 1.718 5.455 -5.214 1.00 0.00 N ATOM 0 H LYS A 24 -2.844 2.613 -1.549 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.151 4.669 -3.166 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.594 4.121 -5.070 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.952 5.162 -3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.783 3.191 -2.812 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.386 2.190 -4.118 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.901 2.919 -4.614 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.212 3.614 -5.776 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.244 5.738 -4.468 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.877 5.041 -3.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.022 6.409 -4.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.509 4.791 -5.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.423 5.465 -6.211 1.00 0.00 H new ATOM 316 N TYR A 25 -5.527 2.755 -3.823 1.00 0.00 N ATOM 317 CA TYR A 25 -6.399 1.691 -4.295 1.00 0.00 C ATOM 318 C TYR A 25 -5.948 1.172 -5.660 1.00 0.00 C ATOM 319 O TYR A 25 -5.650 1.958 -6.560 1.00 0.00 O ATOM 320 CB TYR A 25 -7.834 2.230 -4.382 1.00 0.00 C ATOM 321 CG TYR A 25 -8.852 1.241 -4.911 1.00 0.00 C ATOM 322 CD1 TYR A 25 -9.266 0.158 -4.147 1.00 0.00 C ATOM 323 CD2 TYR A 25 -9.405 1.402 -6.176 1.00 0.00 C ATOM 324 CE1 TYR A 25 -10.200 -0.738 -4.630 1.00 0.00 C ATOM 325 CE2 TYR A 25 -10.340 0.510 -6.664 1.00 0.00 C ATOM 326 CZ TYR A 25 -10.732 -0.559 -5.889 1.00 0.00 C ATOM 327 OH TYR A 25 -11.661 -1.452 -6.376 1.00 0.00 O ATOM 0 H TYR A 25 -6.010 3.634 -3.636 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.354 0.858 -3.594 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.146 2.555 -3.390 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.838 3.112 -5.023 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.852 0.014 -3.160 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.099 2.238 -6.787 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -10.512 -1.575 -4.024 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.762 0.650 -7.648 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.935 -1.180 -7.277 1.00 0.00 H new ATOM 337 N PRO A 26 -5.874 -0.161 -5.835 1.00 0.00 N ATOM 338 CA PRO A 26 -6.209 -1.154 -4.827 1.00 0.00 C ATOM 339 C PRO A 26 -4.987 -1.900 -4.271 1.00 0.00 C ATOM 340 O PRO A 26 -5.063 -3.104 -4.012 1.00 0.00 O ATOM 341 CB PRO A 26 -7.034 -2.114 -5.681 1.00 0.00 C ATOM 342 CG PRO A 26 -6.380 -2.069 -7.041 1.00 0.00 C ATOM 343 CD PRO A 26 -5.484 -0.843 -7.065 1.00 0.00 C ATOM 0 HA PRO A 26 -6.689 -0.727 -3.946 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -7.022 -3.123 -5.268 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.077 -1.803 -5.732 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -5.799 -2.974 -7.219 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.132 -2.012 -7.828 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -4.427 -1.110 -7.067 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.659 -0.227 -7.947 1.00 0.00 H new ATOM 351 N LEU A 27 -3.866 -1.213 -4.103 1.00 0.00 N ATOM 352 CA LEU A 27 -2.652 -1.858 -3.606 1.00 0.00 C ATOM 353 C LEU A 27 -2.190 -1.283 -2.267 1.00 0.00 C ATOM 354 O LEU A 27 -2.378 -0.102 -1.976 1.00 0.00 O ATOM 355 CB LEU A 27 -1.522 -1.761 -4.638 1.00 0.00 C ATOM 356 CG LEU A 27 -1.154 -0.345 -5.076 1.00 0.00 C ATOM 357 CD1 LEU A 27 0.318 -0.269 -5.439 1.00 0.00 C ATOM 358 CD2 LEU A 27 -2.002 0.094 -6.261 1.00 0.00 C ATOM 0 H LEU A 27 -3.768 -0.217 -4.301 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.900 -2.907 -3.443 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.633 -2.238 -4.224 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.809 -2.333 -5.520 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.350 0.328 -4.241 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.564 0.747 -5.749 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.921 -0.540 -4.572 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.527 -0.959 -6.257 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.721 1.106 -6.554 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.838 -0.585 -7.097 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.055 0.077 -5.981 1.00 0.00 H new ATOM 370 N CYS A 28 -1.582 -2.139 -1.457 1.00 0.00 N ATOM 371 CA CYS A 28 -1.085 -1.741 -0.153 1.00 0.00 C ATOM 372 C CYS A 28 0.350 -1.242 -0.219 1.00 0.00 C ATOM 373 O CYS A 28 1.221 -1.870 -0.820 1.00 0.00 O ATOM 374 CB CYS A 28 -1.152 -2.909 0.830 1.00 0.00 C ATOM 375 SG CYS A 28 -2.839 -3.411 1.276 1.00 0.00 S ATOM 0 H CYS A 28 -1.422 -3.120 -1.685 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.724 -0.927 0.189 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.633 -3.764 0.397 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.614 -2.636 1.738 1.00 0.00 H new ATOM 380 N ALA A 29 0.591 -0.131 0.447 1.00 0.00 N ATOM 381 CA ALA A 29 1.911 0.444 0.531 1.00 0.00 C ATOM 382 C ALA A 29 2.459 0.163 1.918 1.00 0.00 C ATOM 383 O ALA A 29 1.781 0.414 2.914 1.00 0.00 O ATOM 384 CB ALA A 29 1.861 1.940 0.263 1.00 0.00 C ATOM 0 H ALA A 29 -0.126 0.397 0.945 1.00 0.00 H new ATOM 0 HA ALA A 29 2.562 0.001 -0.222 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.866 2.356 0.331 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.462 2.118 -0.736 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.219 2.421 1.001 1.00 0.00 H new ATOM 390 N LYS A 30 3.663 -0.366 1.989 1.00 0.00 N ATOM 391 CA LYS A 30 4.279 -0.683 3.265 1.00 0.00 C ATOM 392 C LYS A 30 4.738 0.611 3.920 1.00 0.00 C ATOM 393 O LYS A 30 5.855 1.074 3.687 1.00 0.00 O ATOM 394 CB LYS A 30 5.435 -1.666 3.044 1.00 0.00 C ATOM 395 CG LYS A 30 5.875 -2.408 4.292 1.00 0.00 C ATOM 396 CD LYS A 30 7.059 -1.734 4.951 1.00 0.00 C ATOM 397 CE LYS A 30 7.404 -2.396 6.273 1.00 0.00 C ATOM 398 NZ LYS A 30 6.284 -2.286 7.246 1.00 0.00 N ATOM 0 H LYS A 30 4.238 -0.587 1.176 1.00 0.00 H new ATOM 0 HA LYS A 30 3.566 -1.166 3.934 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.137 -2.394 2.289 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.288 -1.120 2.641 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.046 -2.459 4.997 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.137 -3.434 4.033 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.921 -1.775 4.285 1.00 0.00 H new ATOM 0 HD3 LYS A 30 6.835 -0.680 5.117 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.639 -3.447 6.105 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.298 -1.932 6.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.634 -2.496 8.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.897 -1.321 7.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.537 -2.964 6.994 1.00 0.00 H new ATOM 412 N ASN A 31 3.817 1.212 4.687 1.00 0.00 N ATOM 413 CA ASN A 31 4.019 2.502 5.359 1.00 0.00 C ATOM 414 C ASN A 31 4.629 3.522 4.404 1.00 0.00 C ATOM 415 O ASN A 31 5.487 4.323 4.778 1.00 0.00 O ATOM 416 CB ASN A 31 4.826 2.404 6.675 1.00 0.00 C ATOM 417 CG ASN A 31 6.164 1.698 6.559 1.00 0.00 C ATOM 418 OD1 ASN A 31 6.253 0.484 6.749 1.00 0.00 O ATOM 419 ND2 ASN A 31 7.209 2.449 6.247 1.00 0.00 N ATOM 0 H ASN A 31 2.896 0.808 4.860 1.00 0.00 H new ATOM 0 HA ASN A 31 3.028 2.847 5.654 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.996 3.412 7.054 1.00 0.00 H new ATOM 0 HB3 ASN A 31 4.221 1.882 7.416 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.132 2.025 6.156 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.091 3.451 6.098 1.00 0.00 H new TER 426 ASN A 31