USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 182 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 Single : A 1 ASN : amide:sc= -0.196 X(o=-0.2,f=-0.23) USER MOD Single : A 1 ASN N :NH3+ -158:sc= 0 (180deg=-0.53) USER MOD Single : A 5 SER OG : rot 180:sc= 0.019 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 THR OG1 : rot -178:sc= -0.435 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -120:sc= -0.528 (180deg=-2) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 8.053 9.782 -3.044 1.00 0.00 N ATOM 2 CA ASN A 1 7.387 8.487 -2.985 1.00 0.00 C ATOM 3 C ASN A 1 8.132 7.542 -2.050 1.00 0.00 C ATOM 4 O ASN A 1 9.213 7.051 -2.377 1.00 0.00 O ATOM 5 CB ASN A 1 7.315 7.871 -4.383 1.00 0.00 C ATOM 6 CG ASN A 1 6.807 8.905 -5.382 1.00 0.00 C ATOM 7 OD1 ASN A 1 7.493 9.219 -6.355 1.00 0.00 O ATOM 8 ND2 ASN A 1 5.640 9.461 -5.196 1.00 0.00 N ATOM 0 H1 ASN A 1 7.376 10.506 -3.358 1.00 0.00 H new ATOM 0 H2 ASN A 1 8.413 10.031 -2.100 1.00 0.00 H new ATOM 0 H3 ASN A 1 8.846 9.734 -3.715 1.00 0.00 H new ATOM 0 HA ASN A 1 6.378 8.638 -2.602 1.00 0.00 H new ATOM 0 HB2 ASN A 1 8.300 7.516 -4.684 1.00 0.00 H new ATOM 0 HB3 ASN A 1 6.653 7.005 -4.374 1.00 0.00 H new ATOM 0 HD21 ASN A 1 5.295 10.157 -5.857 1.00 0.00 H new ATOM 0 HD22 ASN A 1 5.073 9.199 -4.389 1.00 0.00 H new ATOM 15 N LEU A 2 7.549 7.295 -0.882 1.00 0.00 N ATOM 16 CA LEU A 2 8.168 6.410 0.100 1.00 0.00 C ATOM 17 C LEU A 2 7.802 4.956 -0.183 1.00 0.00 C ATOM 18 O LEU A 2 8.339 4.038 0.435 1.00 0.00 O ATOM 19 CB LEU A 2 7.692 6.789 1.506 1.00 0.00 C ATOM 20 CG LEU A 2 8.095 8.235 1.819 1.00 0.00 C ATOM 21 CD1 LEU A 2 7.542 8.633 3.188 1.00 0.00 C ATOM 22 CD2 LEU A 2 9.622 8.363 1.833 1.00 0.00 C ATOM 0 H LEU A 2 6.655 7.692 -0.593 1.00 0.00 H new ATOM 0 HA LEU A 2 9.250 6.520 0.034 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.610 6.681 1.575 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.128 6.113 2.242 1.00 0.00 H new ATOM 0 HG LEU A 2 7.687 8.892 1.051 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.828 9.661 3.411 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.455 8.553 3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.948 7.969 3.951 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.899 9.393 2.056 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.035 7.703 2.596 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.019 8.084 0.857 1.00 0.00 H new ATOM 34 N CYS A 3 6.877 4.756 -1.115 1.00 0.00 N ATOM 35 CA CYS A 3 6.438 3.412 -1.466 1.00 0.00 C ATOM 36 C CYS A 3 7.600 2.608 -2.038 1.00 0.00 C ATOM 37 O CYS A 3 7.770 1.428 -1.723 1.00 0.00 O ATOM 38 CB CYS A 3 5.321 3.498 -2.502 1.00 0.00 C ATOM 39 SG CYS A 3 3.846 4.199 -1.725 1.00 0.00 S ATOM 0 H CYS A 3 6.419 5.503 -1.638 1.00 0.00 H new ATOM 0 HA CYS A 3 6.072 2.914 -0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.634 4.118 -3.342 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.101 2.508 -2.901 1.00 0.00 H new ATOM 44 N ALA A 4 8.400 3.258 -2.875 1.00 0.00 N ATOM 45 CA ALA A 4 9.551 2.610 -3.484 1.00 0.00 C ATOM 46 C ALA A 4 9.148 1.319 -4.192 1.00 0.00 C ATOM 47 O ALA A 4 8.791 1.331 -5.370 1.00 0.00 O ATOM 48 CB ALA A 4 10.595 2.297 -2.413 1.00 0.00 C ATOM 0 H ALA A 4 8.271 4.233 -3.146 1.00 0.00 H new ATOM 0 HA ALA A 4 9.971 3.292 -4.223 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.455 1.812 -2.874 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.914 3.223 -1.934 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.161 1.633 -1.665 1.00 0.00 H new ATOM 54 N SER A 5 9.216 0.208 -3.465 1.00 0.00 N ATOM 55 CA SER A 5 8.865 -1.090 -4.033 1.00 0.00 C ATOM 56 C SER A 5 7.361 -1.192 -4.263 1.00 0.00 C ATOM 57 O SER A 5 6.569 -0.730 -3.447 1.00 0.00 O ATOM 58 CB SER A 5 9.321 -2.209 -3.094 1.00 0.00 C ATOM 59 OG SER A 5 8.931 -3.465 -3.634 1.00 0.00 O ATOM 0 H SER A 5 9.509 0.179 -2.488 1.00 0.00 H new ATOM 0 HA SER A 5 9.370 -1.193 -4.994 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.403 -2.175 -2.968 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.881 -2.072 -2.106 1.00 0.00 H new ATOM 0 HG SER A 5 9.223 -4.184 -3.035 1.00 0.00 H new ATOM 65 N LEU A 6 6.977 -1.806 -5.377 1.00 0.00 N ATOM 66 CA LEU A 6 5.563 -1.967 -5.699 1.00 0.00 C ATOM 67 C LEU A 6 4.857 -2.765 -4.608 1.00 0.00 C ATOM 68 O LEU A 6 3.642 -2.666 -4.442 1.00 0.00 O ATOM 69 CB LEU A 6 5.414 -2.687 -7.040 1.00 0.00 C ATOM 70 CG LEU A 6 6.059 -4.073 -6.953 1.00 0.00 C ATOM 71 CD1 LEU A 6 4.969 -5.138 -6.824 1.00 0.00 C ATOM 72 CD2 LEU A 6 6.875 -4.333 -8.222 1.00 0.00 C ATOM 0 H LEU A 6 7.618 -2.197 -6.067 1.00 0.00 H new ATOM 0 HA LEU A 6 5.106 -0.979 -5.765 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.359 -2.781 -7.299 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.885 -2.104 -7.831 1.00 0.00 H new ATOM 0 HG LEU A 6 6.712 -4.115 -6.082 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.429 -6.124 -6.762 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.385 -4.953 -5.923 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.315 -5.097 -7.695 1.00 0.00 H new ATOM 0 HD21 LEU A 6 7.335 -5.319 -8.163 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.219 -4.290 -9.091 1.00 0.00 H new ATOM 0 HD23 LEU A 6 7.652 -3.575 -8.316 1.00 0.00 H new ATOM 84 N ARG A 7 5.630 -3.549 -3.865 1.00 0.00 N ATOM 85 CA ARG A 7 5.075 -4.362 -2.787 1.00 0.00 C ATOM 86 C ARG A 7 4.387 -3.475 -1.754 1.00 0.00 C ATOM 87 O ARG A 7 3.469 -3.909 -1.059 1.00 0.00 O ATOM 88 CB ARG A 7 6.180 -5.186 -2.118 1.00 0.00 C ATOM 89 CG ARG A 7 5.556 -6.133 -1.092 1.00 0.00 C ATOM 90 CD ARG A 7 6.654 -6.981 -0.448 1.00 0.00 C ATOM 91 NE ARG A 7 7.310 -7.802 -1.464 1.00 0.00 N ATOM 92 CZ ARG A 7 8.485 -7.463 -2.000 1.00 0.00 C ATOM 93 NH1 ARG A 7 9.092 -6.358 -1.650 1.00 0.00 N ATOM 94 NH2 ARG A 7 9.032 -8.240 -2.892 1.00 0.00 N ATOM 0 H ARG A 7 6.639 -3.639 -3.988 1.00 0.00 H new ATOM 0 HA ARG A 7 4.338 -5.043 -3.212 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.729 -5.755 -2.868 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.897 -4.525 -1.631 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.027 -5.562 -0.329 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.821 -6.777 -1.575 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.386 -6.336 0.038 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.226 -7.618 0.326 1.00 0.00 H new ATOM 0 HE ARG A 7 6.856 -8.661 -1.773 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.668 -5.740 -0.958 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.989 -6.114 -2.069 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.563 -9.100 -3.176 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.929 -7.988 -3.306 1.00 0.00 H new ATOM 108 N ALA A 8 4.843 -2.231 -1.663 1.00 0.00 N ATOM 109 CA ALA A 8 4.279 -1.280 -0.716 1.00 0.00 C ATOM 110 C ALA A 8 2.788 -1.082 -0.983 1.00 0.00 C ATOM 111 O ALA A 8 1.982 -0.985 -0.061 1.00 0.00 O ATOM 112 CB ALA A 8 5.013 0.057 -0.856 1.00 0.00 C ATOM 0 H ALA A 8 5.602 -1.859 -2.234 1.00 0.00 H new ATOM 0 HA ALA A 8 4.400 -1.666 0.296 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.597 0.776 -0.150 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.073 -0.086 -0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.892 0.434 -1.872 1.00 0.00 H new ATOM 118 N ARG A 9 2.421 -1.038 -2.245 1.00 0.00 N ATOM 119 CA ARG A 9 1.024 -0.855 -2.607 1.00 0.00 C ATOM 120 C ARG A 9 0.168 -1.999 -2.065 1.00 0.00 C ATOM 121 O ARG A 9 -1.044 -2.031 -2.282 1.00 0.00 O ATOM 122 CB ARG A 9 0.886 -0.774 -4.127 1.00 0.00 C ATOM 123 CG ARG A 9 1.505 0.535 -4.620 1.00 0.00 C ATOM 124 CD ARG A 9 1.401 0.608 -6.142 1.00 0.00 C ATOM 125 NE ARG A 9 -0.001 0.627 -6.547 1.00 0.00 N ATOM 126 CZ ARG A 9 -0.708 1.752 -6.519 1.00 0.00 C ATOM 127 NH1 ARG A 9 -0.151 2.864 -6.123 1.00 0.00 N ATOM 128 NH2 ARG A 9 -1.960 1.745 -6.889 1.00 0.00 N ATOM 0 H ARG A 9 3.061 -1.125 -3.035 1.00 0.00 H new ATOM 0 HA ARG A 9 0.673 0.077 -2.164 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.383 -1.624 -4.595 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.165 -0.823 -4.412 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.992 1.384 -4.169 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.549 0.594 -4.313 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.905 1.503 -6.507 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.906 -0.248 -6.591 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.445 -0.237 -6.857 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.827 2.870 -5.835 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.694 3.727 -6.102 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.395 0.876 -7.199 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.503 2.608 -6.868 1.00 0.00 H new ATOM 142 N HIS A 10 0.806 -2.936 -1.364 1.00 0.00 N ATOM 143 CA HIS A 10 0.091 -4.076 -0.800 1.00 0.00 C ATOM 144 C HIS A 10 0.412 -4.250 0.682 1.00 0.00 C ATOM 145 O HIS A 10 -0.466 -4.144 1.539 1.00 0.00 O ATOM 146 CB HIS A 10 0.495 -5.344 -1.540 1.00 0.00 C ATOM 147 CG HIS A 10 -0.236 -6.522 -0.956 1.00 0.00 C ATOM 148 ND1 HIS A 10 -1.596 -6.719 -1.148 1.00 0.00 N ATOM 149 CD2 HIS A 10 0.191 -7.569 -0.180 1.00 0.00 C ATOM 150 CE1 HIS A 10 -1.935 -7.849 -0.500 1.00 0.00 C ATOM 151 NE2 HIS A 10 -0.884 -8.406 0.106 1.00 0.00 N ATOM 0 H HIS A 10 1.808 -2.927 -1.175 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.978 -3.893 -0.909 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.263 -5.248 -2.601 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.572 -5.496 -1.462 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.206 -7.721 0.157 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.935 -8.255 -0.474 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.871 -9.262 0.660 1.00 0.00 H new ATOM 160 N THR A 11 1.679 -4.531 0.972 1.00 0.00 N ATOM 161 CA THR A 11 2.119 -4.733 2.348 1.00 0.00 C ATOM 162 C THR A 11 2.143 -3.418 3.111 1.00 0.00 C ATOM 163 O THR A 11 2.220 -3.411 4.340 1.00 0.00 O ATOM 164 CB THR A 11 3.515 -5.354 2.371 1.00 0.00 C ATOM 165 OG1 THR A 11 4.420 -4.505 1.677 1.00 0.00 O ATOM 166 CG2 THR A 11 3.478 -6.729 1.708 1.00 0.00 C ATOM 0 H THR A 11 2.417 -4.624 0.274 1.00 0.00 H new ATOM 0 HA THR A 11 1.410 -5.407 2.829 1.00 0.00 H new ATOM 0 HB THR A 11 3.847 -5.467 3.403 1.00 0.00 H new ATOM 0 HG1 THR A 11 5.310 -4.916 1.664 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.475 -7.169 1.726 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.787 -7.375 2.249 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.146 -6.626 0.675 1.00 0.00 H new ATOM 174 N ILE A 12 2.083 -2.314 2.378 1.00 0.00 N ATOM 175 CA ILE A 12 2.106 -0.993 3.000 1.00 0.00 C ATOM 176 C ILE A 12 0.826 -0.234 2.643 1.00 0.00 C ATOM 177 O ILE A 12 0.785 0.494 1.655 1.00 0.00 O ATOM 178 CB ILE A 12 3.332 -0.203 2.518 1.00 0.00 C ATOM 179 CG1 ILE A 12 4.616 -1.000 2.776 1.00 0.00 C ATOM 180 CG2 ILE A 12 3.424 1.126 3.258 1.00 0.00 C ATOM 181 CD1 ILE A 12 5.069 -0.854 4.240 1.00 0.00 C ATOM 0 H ILE A 12 2.019 -2.304 1.360 1.00 0.00 H new ATOM 0 HA ILE A 12 2.166 -1.110 4.082 1.00 0.00 H new ATOM 0 HB ILE A 12 3.222 -0.024 1.448 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.448 -2.052 2.546 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.405 -0.651 2.110 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.297 1.678 2.908 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.525 1.711 3.068 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.517 0.941 4.328 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.982 -1.429 4.397 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.259 0.197 4.459 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.287 -1.227 4.902 1.00 0.00 H new ATOM 193 N PRO A 13 -0.212 -0.397 3.427 1.00 0.00 N ATOM 194 CA PRO A 13 -1.522 0.280 3.192 1.00 0.00 C ATOM 195 C PRO A 13 -1.372 1.785 3.101 1.00 0.00 C ATOM 196 O PRO A 13 -2.176 2.461 2.468 1.00 0.00 O ATOM 197 CB PRO A 13 -2.351 -0.072 4.422 1.00 0.00 C ATOM 198 CG PRO A 13 -1.726 -1.293 4.993 1.00 0.00 C ATOM 199 CD PRO A 13 -0.251 -1.246 4.624 1.00 0.00 C ATOM 0 HA PRO A 13 -1.971 -0.041 2.252 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.346 0.744 5.144 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.392 -0.254 4.154 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.853 -1.322 6.075 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.196 -2.191 4.593 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.349 -0.826 5.431 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.141 -2.242 4.420 1.00 0.00 H new ATOM 207 N GLN A 14 -0.346 2.306 3.756 1.00 0.00 N ATOM 208 CA GLN A 14 -0.124 3.742 3.752 1.00 0.00 C ATOM 209 C GLN A 14 0.042 4.243 2.321 1.00 0.00 C ATOM 210 O GLN A 14 -0.287 5.389 2.014 1.00 0.00 O ATOM 211 CB GLN A 14 1.116 4.103 4.571 1.00 0.00 C ATOM 212 CG GLN A 14 0.841 3.857 6.057 1.00 0.00 C ATOM 213 CD GLN A 14 2.094 4.155 6.872 1.00 0.00 C ATOM 214 OE1 GLN A 14 2.414 5.316 7.121 1.00 0.00 O ATOM 215 NE2 GLN A 14 2.826 3.166 7.306 1.00 0.00 N ATOM 0 H GLN A 14 0.336 1.766 4.289 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.992 4.222 4.205 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.966 3.505 4.244 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.380 5.148 4.408 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.019 4.489 6.393 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.533 2.823 6.213 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.558 2.204 7.098 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.666 3.355 7.853 1.00 0.00 H new ATOM 224 N CYS A 15 0.544 3.374 1.447 1.00 0.00 N ATOM 225 CA CYS A 15 0.739 3.734 0.046 1.00 0.00 C ATOM 226 C CYS A 15 -0.597 3.974 -0.650 1.00 0.00 C ATOM 227 O CYS A 15 -0.638 4.461 -1.780 1.00 0.00 O ATOM 228 CB CYS A 15 1.515 2.631 -0.684 1.00 0.00 C ATOM 229 SG CYS A 15 3.282 2.825 -0.360 1.00 0.00 S ATOM 0 H CYS A 15 0.822 2.421 1.683 1.00 0.00 H new ATOM 0 HA CYS A 15 1.315 4.659 0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.178 1.650 -0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.323 2.684 -1.756 1.00 0.00 H new ATOM 234 N ARG A 16 -1.686 3.635 0.025 1.00 0.00 N ATOM 235 CA ARG A 16 -3.012 3.825 -0.549 1.00 0.00 C ATOM 236 C ARG A 16 -3.258 5.304 -0.831 1.00 0.00 C ATOM 237 O ARG A 16 -3.980 5.657 -1.761 1.00 0.00 O ATOM 238 CB ARG A 16 -4.076 3.307 0.420 1.00 0.00 C ATOM 239 CG ARG A 16 -4.178 4.251 1.623 1.00 0.00 C ATOM 240 CD ARG A 16 -4.966 3.567 2.742 1.00 0.00 C ATOM 241 NE ARG A 16 -6.337 3.321 2.317 1.00 0.00 N ATOM 242 CZ ARG A 16 -7.168 2.596 3.059 1.00 0.00 C ATOM 243 NH1 ARG A 16 -6.757 2.088 4.189 1.00 0.00 N ATOM 244 NH2 ARG A 16 -8.391 2.389 2.657 1.00 0.00 N ATOM 0 H ARG A 16 -1.680 3.231 0.962 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.071 3.269 -1.485 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.040 3.239 -0.085 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.820 2.302 0.754 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.182 4.517 1.976 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.671 5.178 1.331 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.487 2.626 3.010 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.961 4.193 3.634 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.665 3.712 1.434 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.799 2.248 4.502 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -7.394 1.531 4.759 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.711 2.784 1.772 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.028 1.832 3.227 1.00 0.00 H new ATOM 258 N LYS A 17 -2.659 6.169 -0.019 1.00 0.00 N ATOM 259 CA LYS A 17 -2.829 7.604 -0.202 1.00 0.00 C ATOM 260 C LYS A 17 -2.222 8.055 -1.527 1.00 0.00 C ATOM 261 O LYS A 17 -2.796 8.884 -2.234 1.00 0.00 O ATOM 262 CB LYS A 17 -2.167 8.363 0.949 1.00 0.00 C ATOM 263 CG LYS A 17 -2.958 8.137 2.241 1.00 0.00 C ATOM 264 CD LYS A 17 -2.457 9.104 3.317 1.00 0.00 C ATOM 265 CE LYS A 17 -0.984 8.822 3.625 1.00 0.00 C ATOM 266 NZ LYS A 17 -0.126 9.686 2.765 1.00 0.00 N ATOM 0 H LYS A 17 -2.059 5.905 0.762 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.897 7.822 -0.213 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.139 8.024 1.077 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.125 9.428 0.719 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.022 8.294 2.062 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.840 7.107 2.578 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.576 10.133 2.978 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.054 8.996 4.222 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.777 9.017 4.677 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.758 7.771 3.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.484 9.088 2.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.728 10.278 2.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.465 10.295 3.365 1.00 0.00 H new ATOM 280 N PHE A 18 -1.059 7.502 -1.861 1.00 0.00 N ATOM 281 CA PHE A 18 -0.386 7.854 -3.106 1.00 0.00 C ATOM 282 C PHE A 18 -1.211 7.407 -4.311 1.00 0.00 C ATOM 283 O PHE A 18 -1.298 8.119 -5.310 1.00 0.00 O ATOM 284 CB PHE A 18 0.997 7.203 -3.160 1.00 0.00 C ATOM 285 CG PHE A 18 1.965 8.022 -2.342 1.00 0.00 C ATOM 286 CD1 PHE A 18 2.071 7.818 -0.963 1.00 0.00 C ATOM 287 CD2 PHE A 18 2.755 8.991 -2.971 1.00 0.00 C ATOM 288 CE1 PHE A 18 2.967 8.585 -0.209 1.00 0.00 C ATOM 289 CE2 PHE A 18 3.653 9.758 -2.219 1.00 0.00 C ATOM 290 CZ PHE A 18 3.758 9.555 -0.839 1.00 0.00 C ATOM 0 H PHE A 18 -0.567 6.814 -1.291 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.276 8.938 -3.139 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.948 6.185 -2.774 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.340 7.137 -4.192 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.462 7.069 -0.479 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.672 9.147 -4.036 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.048 8.429 0.857 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.264 10.505 -2.704 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.450 10.147 -0.258 1.00 0.00 H new ATOM 300 N GLY A 19 -1.809 6.223 -4.204 1.00 0.00 N ATOM 301 CA GLY A 19 -2.626 5.685 -5.289 1.00 0.00 C ATOM 302 C GLY A 19 -4.029 5.345 -4.800 1.00 0.00 C ATOM 303 O GLY A 19 -4.198 4.602 -3.835 1.00 0.00 O ATOM 0 H GLY A 19 -1.744 5.621 -3.383 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.686 6.412 -6.099 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.153 4.792 -5.697 1.00 0.00 H new ATOM 307 N ARG A 20 -5.036 5.885 -5.479 1.00 0.00 N ATOM 308 CA ARG A 20 -6.422 5.629 -5.102 1.00 0.00 C ATOM 309 C ARG A 20 -7.016 4.522 -5.968 1.00 0.00 C ATOM 310 O ARG A 20 -6.970 4.590 -7.196 1.00 0.00 O ATOM 311 CB ARG A 20 -7.247 6.908 -5.258 1.00 0.00 C ATOM 312 CG ARG A 20 -8.686 6.651 -4.801 1.00 0.00 C ATOM 313 CD ARG A 20 -9.474 7.961 -4.842 1.00 0.00 C ATOM 314 NE ARG A 20 -10.845 7.741 -4.400 1.00 0.00 N ATOM 315 CZ ARG A 20 -11.789 7.334 -5.245 1.00 0.00 C ATOM 316 NH1 ARG A 20 -11.497 7.131 -6.502 1.00 0.00 N ATOM 317 NH2 ARG A 20 -13.006 7.140 -4.818 1.00 0.00 N ATOM 0 H ARG A 20 -4.921 6.498 -6.286 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.446 5.308 -4.061 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.806 7.711 -4.668 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -7.238 7.234 -6.298 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.157 5.910 -5.447 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.691 6.242 -3.790 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.994 8.702 -4.204 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.471 8.363 -5.855 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.086 7.902 -3.422 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.545 7.284 -6.836 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.221 6.819 -7.150 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.234 7.300 -3.837 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.730 6.828 -5.465 1.00 0.00 H new ATOM 331 N ARG A 21 -7.572 3.504 -5.313 1.00 0.00 N ATOM 332 CA ARG A 21 -8.175 2.379 -6.025 1.00 0.00 C ATOM 333 C ARG A 21 -9.627 2.197 -5.596 1.00 0.00 C ATOM 334 O ARG A 21 -9.976 2.423 -4.437 1.00 0.00 O ATOM 335 CB ARG A 21 -7.392 1.099 -5.736 1.00 0.00 C ATOM 336 CG ARG A 21 -5.941 1.275 -6.188 1.00 0.00 C ATOM 337 CD ARG A 21 -5.147 0.007 -5.864 1.00 0.00 C ATOM 338 NE ARG A 21 -5.597 -1.097 -6.701 1.00 0.00 N ATOM 339 CZ ARG A 21 -5.094 -2.319 -6.555 1.00 0.00 C ATOM 340 NH1 ARG A 21 -4.179 -2.544 -5.652 1.00 0.00 N ATOM 341 NH2 ARG A 21 -5.513 -3.293 -7.318 1.00 0.00 N ATOM 0 H ARG A 21 -7.617 3.435 -4.296 1.00 0.00 H new ATOM 0 HA ARG A 21 -8.145 2.588 -7.094 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -7.427 0.871 -4.671 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.847 0.256 -6.257 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.904 1.476 -7.259 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.495 2.134 -5.687 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.084 0.184 -6.024 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.272 -0.250 -4.812 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.310 -0.930 -7.411 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.850 -1.782 -5.059 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.793 -3.481 -5.540 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.226 -3.116 -8.026 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.127 -4.231 -7.206 1.00 0.00 H new TER 355 ARG A 21