USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 208 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 9 ASN : amide:sc= -0.226 K(o=0.41,f=-0.75!) USER MOD Set 1.2: A 12 HIS : no HD1:sc= 0.641 K(o=0.41,f=-6.1!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 87:sc= 0.131 USER MOD Single : A 21 LYS NZ :NH3+ 131:sc= -0.0916 (180deg=-0.543) USER MOD Single : A 32 THR OG1 : rot 23:sc= 0.795 USER MOD Single : A 34 THR OG1 : rot -160:sc= -0.093 USER MOD Single : A 37 LYS NZ :NH3+ 171:sc= 1.25 (180deg=1.16) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 30 N GLY A 3 -5.953 3.618 2.911 1.00 0.00 N ATOM 31 CA GLY A 3 -5.269 4.379 1.890 1.00 0.00 C ATOM 32 C GLY A 3 -6.095 4.475 0.628 1.00 0.00 C ATOM 33 O GLY A 3 -6.673 5.520 0.333 1.00 0.00 O ATOM 0 HA2 GLY A 3 -5.054 5.380 2.263 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.311 3.910 1.665 1.00 0.00 H new ATOM 37 N CYS A 4 -6.137 3.378 -0.115 1.00 0.00 N ATOM 38 CA CYS A 4 -6.904 3.288 -1.354 1.00 0.00 C ATOM 39 C CYS A 4 -8.326 3.830 -1.196 1.00 0.00 C ATOM 40 O CYS A 4 -8.933 3.712 -0.130 1.00 0.00 O ATOM 41 CB CYS A 4 -6.979 1.826 -1.765 1.00 0.00 C ATOM 42 SG CYS A 4 -7.369 0.718 -0.373 1.00 0.00 S ATOM 0 H CYS A 4 -5.639 2.521 0.124 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.402 3.893 -2.109 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.738 1.710 -2.539 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.027 1.528 -2.204 1.00 0.00 H new ATOM 47 N PRO A 5 -8.889 4.405 -2.269 1.00 0.00 N ATOM 48 CA PRO A 5 -8.215 4.541 -3.555 1.00 0.00 C ATOM 49 C PRO A 5 -7.564 5.908 -3.752 1.00 0.00 C ATOM 50 O PRO A 5 -6.903 6.154 -4.757 1.00 0.00 O ATOM 51 CB PRO A 5 -9.372 4.373 -4.533 1.00 0.00 C ATOM 52 CG PRO A 5 -10.584 4.894 -3.814 1.00 0.00 C ATOM 53 CD PRO A 5 -10.262 4.922 -2.335 1.00 0.00 C ATOM 0 HA PRO A 5 -7.397 3.829 -3.669 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.192 4.929 -5.453 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.501 3.327 -4.813 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.840 5.892 -4.169 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.447 4.256 -4.006 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.330 5.931 -1.929 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.952 4.301 -1.763 1.00 0.00 H new ATOM 61 N PHE A 6 -7.763 6.791 -2.789 1.00 0.00 N ATOM 62 CA PHE A 6 -7.217 8.138 -2.867 1.00 0.00 C ATOM 63 C PHE A 6 -5.831 8.220 -2.240 1.00 0.00 C ATOM 64 O PHE A 6 -4.900 8.752 -2.839 1.00 0.00 O ATOM 65 CB PHE A 6 -8.155 9.131 -2.177 1.00 0.00 C ATOM 66 CG PHE A 6 -9.531 9.176 -2.775 1.00 0.00 C ATOM 67 CD1 PHE A 6 -9.739 9.729 -4.028 1.00 0.00 C ATOM 68 CD2 PHE A 6 -10.618 8.664 -2.083 1.00 0.00 C ATOM 69 CE1 PHE A 6 -11.005 9.772 -4.580 1.00 0.00 C ATOM 70 CE2 PHE A 6 -11.886 8.705 -2.629 1.00 0.00 C ATOM 71 CZ PHE A 6 -12.080 9.260 -3.880 1.00 0.00 C ATOM 0 H PHE A 6 -8.299 6.601 -1.942 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.127 8.395 -3.923 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.235 8.869 -1.122 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.715 10.127 -2.225 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.902 10.131 -4.580 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -10.471 8.228 -1.106 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.154 10.206 -5.558 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -12.725 8.304 -2.079 1.00 0.00 H new ATOM 0 HZ PHE A 6 -13.070 9.293 -4.309 1.00 0.00 H new ATOM 81 N ASN A 7 -5.689 7.656 -1.051 1.00 0.00 N ATOM 82 CA ASN A 7 -4.419 7.702 -0.335 1.00 0.00 C ATOM 83 C ASN A 7 -3.580 6.474 -0.651 1.00 0.00 C ATOM 84 O ASN A 7 -2.975 5.869 0.237 1.00 0.00 O ATOM 85 CB ASN A 7 -4.657 7.786 1.182 1.00 0.00 C ATOM 86 CG ASN A 7 -5.786 8.726 1.563 1.00 0.00 C ATOM 87 OD1 ASN A 7 -5.912 9.824 1.023 1.00 0.00 O ATOM 88 ND2 ASN A 7 -6.629 8.293 2.490 1.00 0.00 N ATOM 0 H ASN A 7 -6.434 7.162 -0.560 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.882 8.592 -0.662 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.879 6.789 1.563 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.739 8.116 1.669 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.414 8.877 2.778 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.492 7.376 2.916 1.00 0.00 H new ATOM 95 N GLU A 8 -3.534 6.114 -1.924 1.00 0.00 N ATOM 96 CA GLU A 8 -2.768 4.956 -2.356 1.00 0.00 C ATOM 97 C GLU A 8 -1.283 5.234 -2.203 1.00 0.00 C ATOM 98 O GLU A 8 -0.535 4.408 -1.681 1.00 0.00 O ATOM 99 CB GLU A 8 -3.082 4.617 -3.813 1.00 0.00 C ATOM 100 CG GLU A 8 -2.932 3.142 -4.140 1.00 0.00 C ATOM 101 CD GLU A 8 -4.203 2.366 -3.872 1.00 0.00 C ATOM 102 OE1 GLU A 8 -5.293 2.905 -4.145 1.00 0.00 O ATOM 103 OE2 GLU A 8 -4.122 1.213 -3.398 1.00 0.00 O ATOM 0 H GLU A 8 -4.017 6.606 -2.675 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.044 4.105 -1.733 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.102 4.929 -4.038 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.422 5.193 -4.462 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.654 3.030 -5.188 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.119 2.721 -3.548 1.00 0.00 H new ATOM 110 N ASN A 9 -0.870 6.420 -2.626 1.00 0.00 N ATOM 111 CA ASN A 9 0.529 6.809 -2.538 1.00 0.00 C ATOM 112 C ASN A 9 0.905 7.110 -1.102 1.00 0.00 C ATOM 113 O ASN A 9 2.066 6.997 -0.728 1.00 0.00 O ATOM 114 CB ASN A 9 0.826 8.010 -3.435 1.00 0.00 C ATOM 115 CG ASN A 9 1.269 7.589 -4.822 1.00 0.00 C ATOM 116 OD1 ASN A 9 1.940 6.566 -4.991 1.00 0.00 O ATOM 117 ND2 ASN A 9 0.897 8.370 -5.825 1.00 0.00 N ATOM 0 H ASN A 9 -1.482 7.127 -3.032 1.00 0.00 H new ATOM 0 HA ASN A 9 1.134 5.973 -2.888 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.065 8.633 -3.513 1.00 0.00 H new ATOM 0 HB3 ASN A 9 1.603 8.621 -2.976 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.165 8.135 -6.781 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.343 9.206 -5.642 1.00 0.00 H new ATOM 124 N GLU A 10 -0.082 7.475 -0.299 1.00 0.00 N ATOM 125 CA GLU A 10 0.157 7.756 1.109 1.00 0.00 C ATOM 126 C GLU A 10 0.399 6.443 1.830 1.00 0.00 C ATOM 127 O GLU A 10 1.264 6.344 2.702 1.00 0.00 O ATOM 128 CB GLU A 10 -1.021 8.515 1.733 1.00 0.00 C ATOM 129 CG GLU A 10 -1.542 9.675 0.888 1.00 0.00 C ATOM 130 CD GLU A 10 -0.463 10.351 0.060 1.00 0.00 C ATOM 131 OE1 GLU A 10 0.398 11.037 0.647 1.00 0.00 O ATOM 132 OE2 GLU A 10 -0.477 10.177 -1.179 1.00 0.00 O ATOM 0 H GLU A 10 -1.052 7.583 -0.596 1.00 0.00 H new ATOM 0 HA GLU A 10 1.034 8.396 1.206 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.837 7.814 1.909 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.716 8.899 2.706 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.323 9.308 0.223 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.003 10.414 1.544 1.00 0.00 H new ATOM 139 N CYS A 11 -0.363 5.421 1.451 1.00 0.00 N ATOM 140 CA CYS A 11 -0.181 4.099 2.027 1.00 0.00 C ATOM 141 C CYS A 11 1.157 3.569 1.522 1.00 0.00 C ATOM 142 O CYS A 11 1.883 2.867 2.226 1.00 0.00 O ATOM 143 CB CYS A 11 -1.330 3.162 1.630 1.00 0.00 C ATOM 144 SG CYS A 11 -1.713 1.899 2.893 1.00 0.00 S ATOM 0 H CYS A 11 -1.105 5.485 0.754 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.185 4.152 3.116 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.224 3.757 1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.074 2.663 0.695 1.00 0.00 H new ATOM 149 N HIS A 12 1.475 3.966 0.293 1.00 0.00 N ATOM 150 CA HIS A 12 2.725 3.610 -0.359 1.00 0.00 C ATOM 151 C HIS A 12 3.890 4.276 0.377 1.00 0.00 C ATOM 152 O HIS A 12 4.897 3.635 0.676 1.00 0.00 O ATOM 153 CB HIS A 12 2.671 4.064 -1.828 1.00 0.00 C ATOM 154 CG HIS A 12 3.895 3.764 -2.639 1.00 0.00 C ATOM 155 ND1 HIS A 12 4.052 4.192 -3.942 1.00 0.00 N ATOM 156 CD2 HIS A 12 5.019 3.081 -2.332 1.00 0.00 C ATOM 157 CE1 HIS A 12 5.221 3.778 -4.399 1.00 0.00 C ATOM 158 NE2 HIS A 12 5.825 3.102 -3.442 1.00 0.00 N ATOM 0 H HIS A 12 0.865 4.549 -0.281 1.00 0.00 H new ATOM 0 HA HIS A 12 2.873 2.530 -0.331 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.814 3.590 -2.306 1.00 0.00 H new ATOM 0 HB3 HIS A 12 2.495 5.139 -1.852 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.242 2.606 -1.388 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.614 3.962 -5.388 1.00 0.00 H new ATOM 0 HE2 HIS A 12 6.744 2.665 -3.515 1.00 0.00 H new ATOM 167 N ALA A 13 3.739 5.566 0.665 1.00 0.00 N ATOM 168 CA ALA A 13 4.759 6.321 1.379 1.00 0.00 C ATOM 169 C ALA A 13 4.947 5.732 2.766 1.00 0.00 C ATOM 170 O ALA A 13 6.061 5.662 3.279 1.00 0.00 O ATOM 171 CB ALA A 13 4.384 7.793 1.461 1.00 0.00 C ATOM 0 H ALA A 13 2.915 6.111 0.412 1.00 0.00 H new ATOM 0 HA ALA A 13 5.700 6.251 0.834 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.161 8.337 1.999 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.286 8.200 0.455 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.436 7.898 1.989 1.00 0.00 H new ATOM 177 N HIS A 14 3.837 5.322 3.373 1.00 0.00 N ATOM 178 CA HIS A 14 3.880 4.676 4.678 1.00 0.00 C ATOM 179 C HIS A 14 4.756 3.441 4.576 1.00 0.00 C ATOM 180 O HIS A 14 5.637 3.206 5.402 1.00 0.00 O ATOM 181 CB HIS A 14 2.477 4.268 5.125 1.00 0.00 C ATOM 182 CG HIS A 14 2.451 3.496 6.412 1.00 0.00 C ATOM 183 ND1 HIS A 14 3.126 3.896 7.549 1.00 0.00 N ATOM 184 CD2 HIS A 14 1.845 2.326 6.729 1.00 0.00 C ATOM 185 CE1 HIS A 14 2.937 3.004 8.506 1.00 0.00 C ATOM 186 NE2 HIS A 14 2.164 2.043 8.036 1.00 0.00 N ATOM 0 H HIS A 14 2.900 5.426 2.983 1.00 0.00 H new ATOM 0 HA HIS A 14 4.285 5.373 5.411 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.867 5.164 5.238 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.017 3.666 4.342 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.227 1.727 6.076 1.00 0.00 H new ATOM 0 HE1 HIS A 14 3.346 3.053 9.504 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.854 1.223 8.558 1.00 0.00 H new ATOM 195 N CYS A 15 4.480 2.655 3.551 1.00 0.00 N ATOM 196 CA CYS A 15 5.237 1.441 3.279 1.00 0.00 C ATOM 197 C CYS A 15 6.716 1.761 3.090 1.00 0.00 C ATOM 198 O CYS A 15 7.587 0.993 3.495 1.00 0.00 O ATOM 199 CB CYS A 15 4.688 0.735 2.040 1.00 0.00 C ATOM 200 SG CYS A 15 3.657 -0.722 2.405 1.00 0.00 S ATOM 0 H CYS A 15 3.729 2.837 2.885 1.00 0.00 H new ATOM 0 HA CYS A 15 5.133 0.775 4.136 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.099 1.447 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.523 0.427 1.411 1.00 0.00 H new ATOM 205 N LEU A 16 6.988 2.911 2.498 1.00 0.00 N ATOM 206 CA LEU A 16 8.358 3.353 2.262 1.00 0.00 C ATOM 207 C LEU A 16 9.119 3.487 3.579 1.00 0.00 C ATOM 208 O LEU A 16 10.335 3.303 3.622 1.00 0.00 O ATOM 209 CB LEU A 16 8.369 4.693 1.523 1.00 0.00 C ATOM 210 CG LEU A 16 9.068 4.688 0.163 1.00 0.00 C ATOM 211 CD1 LEU A 16 8.269 3.879 -0.843 1.00 0.00 C ATOM 212 CD2 LEU A 16 9.270 6.110 -0.336 1.00 0.00 C ATOM 0 H LEU A 16 6.275 3.562 2.169 1.00 0.00 H new ATOM 0 HA LEU A 16 8.851 2.601 1.646 1.00 0.00 H new ATOM 0 HB2 LEU A 16 7.338 5.019 1.381 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.853 5.435 2.158 1.00 0.00 H new ATOM 0 HG LEU A 16 10.046 4.222 0.280 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.781 3.886 -1.805 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.174 2.852 -0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 16 7.277 4.317 -0.957 1.00 0.00 H new ATOM 0 HD21 LEU A 16 9.769 6.088 -1.305 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.302 6.601 -0.437 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.884 6.662 0.376 1.00 0.00 H new ATOM 224 N SER A 17 8.392 3.784 4.652 1.00 0.00 N ATOM 225 CA SER A 17 9.000 3.950 5.964 1.00 0.00 C ATOM 226 C SER A 17 9.353 2.599 6.586 1.00 0.00 C ATOM 227 O SER A 17 10.150 2.526 7.520 1.00 0.00 O ATOM 228 CB SER A 17 8.052 4.719 6.884 1.00 0.00 C ATOM 229 OG SER A 17 7.274 5.650 6.149 1.00 0.00 O ATOM 0 H SER A 17 7.380 3.914 4.637 1.00 0.00 H new ATOM 0 HA SER A 17 9.923 4.516 5.841 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.395 4.020 7.402 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.626 5.243 7.648 1.00 0.00 H new ATOM 0 HG SER A 17 6.471 5.206 5.804 1.00 0.00 H new ATOM 235 N ILE A 18 8.765 1.525 6.065 1.00 0.00 N ATOM 236 CA ILE A 18 9.033 0.194 6.589 1.00 0.00 C ATOM 237 C ILE A 18 9.839 -0.642 5.596 1.00 0.00 C ATOM 238 O ILE A 18 9.802 -1.873 5.625 1.00 0.00 O ATOM 239 CB ILE A 18 7.738 -0.555 6.990 1.00 0.00 C ATOM 240 CG1 ILE A 18 6.559 -0.130 6.110 1.00 0.00 C ATOM 241 CG2 ILE A 18 7.422 -0.303 8.459 1.00 0.00 C ATOM 242 CD1 ILE A 18 5.284 -0.900 6.381 1.00 0.00 C ATOM 0 H ILE A 18 8.106 1.552 5.287 1.00 0.00 H new ATOM 0 HA ILE A 18 9.626 0.334 7.493 1.00 0.00 H new ATOM 0 HB ILE A 18 7.901 -1.622 6.840 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.370 0.933 6.261 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.834 -0.259 5.063 1.00 0.00 H new ATOM 0 HG21 ILE A 18 6.510 -0.834 8.731 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.247 -0.660 9.075 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.283 0.766 8.623 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.495 -0.542 5.719 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.455 -1.961 6.201 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.983 -0.752 7.418 1.00 0.00 H new ATOM 254 N GLY A 19 10.548 0.039 4.701 1.00 0.00 N ATOM 255 CA GLY A 19 11.394 -0.646 3.733 1.00 0.00 C ATOM 256 C GLY A 19 10.671 -1.106 2.478 1.00 0.00 C ATOM 257 O GLY A 19 11.293 -1.651 1.567 1.00 0.00 O ATOM 0 H GLY A 19 10.553 1.056 4.627 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.207 0.020 3.445 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.847 -1.513 4.214 1.00 0.00 H new ATOM 261 N ARG A 20 9.369 -0.885 2.406 1.00 0.00 N ATOM 262 CA ARG A 20 8.605 -1.306 1.237 1.00 0.00 C ATOM 263 C ARG A 20 8.647 -0.218 0.171 1.00 0.00 C ATOM 264 O ARG A 20 7.933 0.778 0.258 1.00 0.00 O ATOM 265 CB ARG A 20 7.155 -1.626 1.606 1.00 0.00 C ATOM 266 CG ARG A 20 6.934 -1.975 3.071 1.00 0.00 C ATOM 267 CD ARG A 20 7.448 -3.360 3.420 1.00 0.00 C ATOM 268 NE ARG A 20 6.560 -4.038 4.358 1.00 0.00 N ATOM 269 CZ ARG A 20 6.859 -4.302 5.628 1.00 0.00 C ATOM 270 NH1 ARG A 20 8.012 -3.892 6.150 1.00 0.00 N ATOM 271 NH2 ARG A 20 5.987 -4.955 6.385 1.00 0.00 N ATOM 0 H ARG A 20 8.822 -0.423 3.132 1.00 0.00 H new ATOM 0 HA ARG A 20 9.059 -2.215 0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.532 -0.768 1.353 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.814 -2.460 0.992 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.434 -1.236 3.697 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.870 -1.917 3.299 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.542 -3.954 2.511 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.445 -3.281 3.853 1.00 0.00 H new ATOM 0 HE ARG A 20 5.645 -4.331 4.016 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.675 -3.371 5.576 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.233 -4.099 7.124 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.093 -5.252 5.993 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.210 -5.160 7.359 1.00 0.00 H new ATOM 285 N LYS A 21 9.486 -0.418 -0.838 1.00 0.00 N ATOM 286 CA LYS A 21 9.645 0.560 -1.912 1.00 0.00 C ATOM 287 C LYS A 21 8.402 0.665 -2.786 1.00 0.00 C ATOM 288 O LYS A 21 8.116 1.721 -3.350 1.00 0.00 O ATOM 289 CB LYS A 21 10.864 0.215 -2.770 1.00 0.00 C ATOM 290 CG LYS A 21 12.135 0.000 -1.962 1.00 0.00 C ATOM 291 CD LYS A 21 13.377 0.084 -2.834 1.00 0.00 C ATOM 292 CE LYS A 21 13.708 1.523 -3.199 1.00 0.00 C ATOM 293 NZ LYS A 21 14.009 2.348 -1.995 1.00 0.00 N ATOM 0 H LYS A 21 10.069 -1.249 -0.937 1.00 0.00 H new ATOM 0 HA LYS A 21 9.796 1.532 -1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.651 -0.687 -3.344 1.00 0.00 H new ATOM 0 HB3 LYS A 21 11.031 1.017 -3.488 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.194 0.748 -1.171 1.00 0.00 H new ATOM 0 HG3 LYS A 21 12.097 -0.975 -1.476 1.00 0.00 H new ATOM 0 HD2 LYS A 21 14.222 -0.362 -2.309 1.00 0.00 H new ATOM 0 HD3 LYS A 21 13.224 -0.497 -3.744 1.00 0.00 H new ATOM 0 HE2 LYS A 21 14.565 1.538 -3.873 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.869 1.962 -3.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 14.893 2.874 -2.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.231 3.019 -1.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.113 1.728 -1.166 1.00 0.00 H new ATOM 307 N PHE A 22 7.669 -0.427 -2.897 1.00 0.00 N ATOM 308 CA PHE A 22 6.452 -0.453 -3.704 1.00 0.00 C ATOM 309 C PHE A 22 5.356 -1.206 -2.969 1.00 0.00 C ATOM 310 O PHE A 22 5.632 -1.941 -2.017 1.00 0.00 O ATOM 311 CB PHE A 22 6.688 -1.112 -5.068 1.00 0.00 C ATOM 312 CG PHE A 22 7.965 -0.696 -5.748 1.00 0.00 C ATOM 313 CD1 PHE A 22 8.045 0.513 -6.421 1.00 0.00 C ATOM 314 CD2 PHE A 22 9.084 -1.513 -5.712 1.00 0.00 C ATOM 315 CE1 PHE A 22 9.215 0.899 -7.046 1.00 0.00 C ATOM 316 CE2 PHE A 22 10.258 -1.133 -6.335 1.00 0.00 C ATOM 317 CZ PHE A 22 10.323 0.075 -7.003 1.00 0.00 C ATOM 0 H PHE A 22 7.891 -1.311 -2.440 1.00 0.00 H new ATOM 0 HA PHE A 22 6.149 0.581 -3.871 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.696 -2.194 -4.938 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.849 -0.875 -5.722 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.182 1.161 -6.457 1.00 0.00 H new ATOM 0 HD2 PHE A 22 9.038 -2.458 -5.191 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.263 1.844 -7.567 1.00 0.00 H new ATOM 0 HE2 PHE A 22 11.123 -1.779 -6.300 1.00 0.00 H new ATOM 0 HZ PHE A 22 11.239 0.375 -7.491 1.00 0.00 H new ATOM 327 N GLY A 23 4.127 -1.043 -3.437 1.00 0.00 N ATOM 328 CA GLY A 23 2.997 -1.700 -2.814 1.00 0.00 C ATOM 329 C GLY A 23 1.796 -0.786 -2.671 1.00 0.00 C ATOM 330 O GLY A 23 1.935 0.440 -2.726 1.00 0.00 O ATOM 0 H GLY A 23 3.892 -0.463 -4.243 1.00 0.00 H new ATOM 0 HA2 GLY A 23 2.717 -2.572 -3.406 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.291 -2.064 -1.830 1.00 0.00 H new ATOM 334 N PHE A 24 0.625 -1.392 -2.495 1.00 0.00 N ATOM 335 CA PHE A 24 -0.635 -0.664 -2.331 1.00 0.00 C ATOM 336 C PHE A 24 -1.745 -1.645 -1.972 1.00 0.00 C ATOM 337 O PHE A 24 -1.477 -2.825 -1.758 1.00 0.00 O ATOM 338 CB PHE A 24 -1.011 0.136 -3.589 1.00 0.00 C ATOM 339 CG PHE A 24 -1.096 -0.680 -4.855 1.00 0.00 C ATOM 340 CD1 PHE A 24 0.038 -0.927 -5.614 1.00 0.00 C ATOM 341 CD2 PHE A 24 -2.310 -1.188 -5.288 1.00 0.00 C ATOM 342 CE1 PHE A 24 -0.038 -1.668 -6.778 1.00 0.00 C ATOM 343 CE2 PHE A 24 -2.391 -1.931 -6.451 1.00 0.00 C ATOM 344 CZ PHE A 24 -1.254 -2.170 -7.197 1.00 0.00 C ATOM 0 H PHE A 24 0.520 -2.406 -2.462 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.504 0.057 -1.524 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.973 0.621 -3.420 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.276 0.928 -3.732 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.992 -0.536 -5.292 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.203 -1.001 -4.710 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.853 -1.854 -7.359 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.343 -2.324 -6.776 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.316 -2.749 -8.107 1.00 0.00 H new ATOM 354 N CYS A 25 -2.982 -1.172 -1.915 1.00 0.00 N ATOM 355 CA CYS A 25 -4.109 -2.030 -1.557 1.00 0.00 C ATOM 356 C CYS A 25 -4.289 -3.173 -2.543 1.00 0.00 C ATOM 357 O CYS A 25 -4.457 -2.953 -3.744 1.00 0.00 O ATOM 358 CB CYS A 25 -5.401 -1.228 -1.498 1.00 0.00 C ATOM 359 SG CYS A 25 -5.607 -0.211 -0.006 1.00 0.00 S ATOM 0 H CYS A 25 -3.233 -0.203 -2.111 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.884 -2.446 -0.575 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.448 -0.578 -2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.242 -1.917 -1.568 1.00 0.00 H new ATOM 364 N ALA A 26 -4.281 -4.389 -2.025 1.00 0.00 N ATOM 365 CA ALA A 26 -4.449 -5.562 -2.856 1.00 0.00 C ATOM 366 C ALA A 26 -5.859 -6.116 -2.713 1.00 0.00 C ATOM 367 O ALA A 26 -6.621 -5.702 -1.834 1.00 0.00 O ATOM 368 CB ALA A 26 -3.419 -6.623 -2.503 1.00 0.00 C ATOM 0 H ALA A 26 -4.160 -4.587 -1.032 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.295 -5.272 -3.895 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.563 -7.496 -3.139 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.417 -6.223 -2.657 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.537 -6.912 -1.459 1.00 0.00 H new ATOM 448 N THR A 32 -6.487 -4.306 2.464 1.00 0.00 N ATOM 449 CA THR A 32 -5.346 -3.640 3.063 1.00 0.00 C ATOM 450 C THR A 32 -4.233 -3.432 2.040 1.00 0.00 C ATOM 451 O THR A 32 -4.232 -4.045 0.964 1.00 0.00 O ATOM 452 CB THR A 32 -4.809 -4.466 4.246 1.00 0.00 C ATOM 453 OG1 THR A 32 -5.820 -5.385 4.684 1.00 0.00 O ATOM 454 CG2 THR A 32 -4.402 -3.563 5.403 1.00 0.00 C ATOM 0 HA THR A 32 -5.677 -2.665 3.420 1.00 0.00 H new ATOM 0 HB THR A 32 -3.927 -5.014 3.914 1.00 0.00 H new ATOM 0 HG1 THR A 32 -6.455 -5.545 3.955 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.026 -4.172 6.225 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.621 -2.878 5.073 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.267 -2.992 5.740 1.00 0.00 H new ATOM 462 N CYS A 33 -3.296 -2.555 2.368 1.00 0.00 N ATOM 463 CA CYS A 33 -2.180 -2.281 1.485 1.00 0.00 C ATOM 464 C CYS A 33 -1.132 -3.369 1.617 1.00 0.00 C ATOM 465 O CYS A 33 -0.615 -3.627 2.701 1.00 0.00 O ATOM 466 CB CYS A 33 -1.548 -0.923 1.792 1.00 0.00 C ATOM 467 SG CYS A 33 -2.736 0.459 1.891 1.00 0.00 S ATOM 0 H CYS A 33 -3.289 -2.023 3.238 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.561 -2.260 0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.010 -0.992 2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.810 -0.697 1.022 1.00 0.00 H new ATOM 472 N THR A 34 -0.859 -4.019 0.512 1.00 0.00 N ATOM 473 CA THR A 34 0.133 -5.070 0.460 1.00 0.00 C ATOM 474 C THR A 34 1.341 -4.564 -0.310 1.00 0.00 C ATOM 475 O THR A 34 1.213 -4.079 -1.439 1.00 0.00 O ATOM 476 CB THR A 34 -0.426 -6.334 -0.209 1.00 0.00 C ATOM 477 OG1 THR A 34 -1.775 -6.547 0.230 1.00 0.00 O ATOM 478 CG2 THR A 34 0.421 -7.552 0.129 1.00 0.00 C ATOM 0 H THR A 34 -1.319 -3.835 -0.380 1.00 0.00 H new ATOM 0 HA THR A 34 0.419 -5.336 1.478 1.00 0.00 H new ATOM 0 HB THR A 34 -0.404 -6.193 -1.290 1.00 0.00 H new ATOM 0 HG1 THR A 34 -2.026 -7.482 0.076 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.002 -8.433 -0.358 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.441 -7.394 -0.221 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.427 -7.703 1.209 1.00 0.00 H new ATOM 486 N CYS A 35 2.501 -4.651 0.303 1.00 0.00 N ATOM 487 CA CYS A 35 3.709 -4.162 -0.323 1.00 0.00 C ATOM 488 C CYS A 35 4.708 -5.284 -0.599 1.00 0.00 C ATOM 489 O CYS A 35 4.427 -6.453 -0.331 1.00 0.00 O ATOM 490 CB CYS A 35 4.315 -3.064 0.551 1.00 0.00 C ATOM 491 SG CYS A 35 3.320 -1.532 0.575 1.00 0.00 S ATOM 0 H CYS A 35 2.633 -5.054 1.231 1.00 0.00 H new ATOM 0 HA CYS A 35 3.455 -3.743 -1.297 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.421 -3.437 1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.317 -2.833 0.190 1.00 0.00 H new ATOM 496 N GLY A 36 5.863 -4.906 -1.159 1.00 0.00 N ATOM 497 CA GLY A 36 6.913 -5.860 -1.510 1.00 0.00 C ATOM 498 C GLY A 36 7.163 -6.932 -0.461 1.00 0.00 C ATOM 499 O GLY A 36 7.360 -8.103 -0.794 1.00 0.00 O ATOM 0 H GLY A 36 6.092 -3.937 -1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.648 -6.344 -2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.841 -5.314 -1.682 1.00 0.00 H new ATOM 503 N LYS A 37 7.196 -6.535 0.798 1.00 0.00 N ATOM 504 CA LYS A 37 7.411 -7.472 1.889 1.00 0.00 C ATOM 505 C LYS A 37 6.303 -7.328 2.918 1.00 0.00 C ATOM 506 O LYS A 37 6.565 -7.274 4.118 1.00 0.00 O ATOM 507 CB LYS A 37 8.784 -7.244 2.527 1.00 0.00 C ATOM 508 CG LYS A 37 9.937 -7.723 1.659 1.00 0.00 C ATOM 509 CD LYS A 37 9.986 -9.242 1.586 1.00 0.00 C ATOM 510 CE LYS A 37 10.505 -9.723 0.239 1.00 0.00 C ATOM 511 NZ LYS A 37 9.407 -9.891 -0.755 1.00 0.00 N ATOM 0 H LYS A 37 7.076 -5.566 1.093 1.00 0.00 H new ATOM 0 HA LYS A 37 7.389 -8.488 1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.910 -6.181 2.732 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.822 -7.760 3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.833 -7.313 0.655 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.878 -7.346 2.061 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.627 -9.624 2.381 1.00 0.00 H new ATOM 0 HD3 LYS A 37 8.989 -9.647 1.758 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.235 -9.010 -0.144 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.025 -10.672 0.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.814 -10.071 -1.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.808 -10.695 -0.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.832 -9.025 -0.787 1.00 0.00 H new ATOM 525 N GLN A 38 5.067 -7.269 2.420 1.00 0.00 N ATOM 526 CA GLN A 38 3.884 -7.105 3.260 1.00 0.00 C ATOM 527 C GLN A 38 3.948 -5.755 3.958 1.00 0.00 C ATOM 528 O GLN A 38 4.223 -4.753 3.260 1.00 0.00 O ATOM 529 CB GLN A 38 3.756 -8.240 4.285 1.00 0.00 C ATOM 530 CG GLN A 38 3.623 -9.620 3.658 1.00 0.00 C ATOM 531 CD GLN A 38 3.348 -10.701 4.685 1.00 0.00 C ATOM 532 OE1 GLN A 38 2.199 -11.052 4.944 1.00 0.00 O ATOM 533 NE2 GLN A 38 4.403 -11.231 5.283 1.00 0.00 N ATOM 534 OXT GLN A 38 3.768 -5.700 5.190 1.00 0.00 O ATOM 0 H GLN A 38 4.860 -7.334 1.423 1.00 0.00 H new ATOM 0 HA GLN A 38 2.999 -7.146 2.625 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.630 -8.230 4.936 1.00 0.00 H new ATOM 0 HB3 GLN A 38 2.887 -8.052 4.915 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.816 -9.606 2.925 1.00 0.00 H new ATOM 0 HG3 GLN A 38 4.539 -9.860 3.119 1.00 0.00 H new ATOM 0 HE21 GLN A 38 5.341 -10.912 5.040 1.00 0.00 H new ATOM 0 HE22 GLN A 38 4.278 -11.958 5.987 1.00 0.00 H new