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= -0.215 K(o=-0.21,f=-1.4) USER MOD Single : A 1 ASN N :NH3+ -163:sc= 0.422 (180deg=-0.443) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.165 K(o=-0.16,f=-0.86) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 17 LYS NZ :NH3+ -161:sc= -0.0499 (180deg=-0.483) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 11.695 1.106 2.700 1.00 0.00 N ATOM 2 CA ASN A 1 11.228 1.443 1.360 1.00 0.00 C ATOM 3 C ASN A 1 9.830 2.049 1.422 1.00 0.00 C ATOM 4 O ASN A 1 8.875 1.381 1.818 1.00 0.00 O ATOM 5 CB ASN A 1 11.199 0.189 0.487 1.00 0.00 C ATOM 6 CG ASN A 1 11.948 -0.945 1.179 1.00 0.00 C ATOM 7 OD1 ASN A 1 11.455 -1.510 2.155 1.00 0.00 O ATOM 8 ND2 ASN A 1 13.115 -1.314 0.729 1.00 0.00 N ATOM 0 H1 ASN A 1 12.726 0.970 2.684 1.00 0.00 H new ATOM 0 H2 ASN A 1 11.457 1.878 3.355 1.00 0.00 H new ATOM 0 H3 ASN A 1 11.235 0.229 3.017 1.00 0.00 H new ATOM 0 HA ASN A 1 11.914 2.172 0.928 1.00 0.00 H new ATOM 0 HB2 ASN A 1 10.168 -0.108 0.297 1.00 0.00 H new ATOM 0 HB3 ASN A 1 11.654 0.399 -0.481 1.00 0.00 H new ATOM 0 HD21 ASN A 1 13.621 -2.072 1.186 1.00 0.00 H new ATOM 0 HD22 ASN A 1 13.521 -0.844 -0.080 1.00 0.00 H new ATOM 15 N LEU A 2 9.716 3.315 1.029 1.00 0.00 N ATOM 16 CA LEU A 2 8.421 3.989 1.050 1.00 0.00 C ATOM 17 C LEU A 2 7.850 4.070 -0.360 1.00 0.00 C ATOM 18 O LEU A 2 8.373 4.786 -1.213 1.00 0.00 O ATOM 19 CB LEU A 2 8.580 5.403 1.625 1.00 0.00 C ATOM 20 CG LEU A 2 7.221 6.116 1.666 1.00 0.00 C ATOM 21 CD1 LEU A 2 6.255 5.339 2.564 1.00 0.00 C ATOM 22 CD2 LEU A 2 7.408 7.527 2.227 1.00 0.00 C ATOM 0 H LEU A 2 10.492 3.888 0.697 1.00 0.00 H new ATOM 0 HA LEU A 2 7.737 3.419 1.678 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.001 5.350 2.629 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.280 5.974 1.016 1.00 0.00 H new ATOM 0 HG LEU A 2 6.811 6.170 0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.292 5.849 2.590 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.122 4.332 2.169 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.663 5.282 3.573 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.445 8.037 2.258 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.819 7.466 3.235 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.093 8.084 1.589 1.00 0.00 H new ATOM 34 N CYS A 3 6.769 3.337 -0.594 1.00 0.00 N ATOM 35 CA CYS A 3 6.124 3.332 -1.901 1.00 0.00 C ATOM 36 C CYS A 3 7.159 3.152 -3.012 1.00 0.00 C ATOM 37 O CYS A 3 6.855 3.326 -4.192 1.00 0.00 O ATOM 38 CB CYS A 3 5.374 4.649 -2.111 1.00 0.00 C ATOM 39 SG CYS A 3 4.443 5.068 -0.612 1.00 0.00 S ATOM 0 H CYS A 3 6.321 2.740 0.102 1.00 0.00 H new ATOM 0 HA CYS A 3 5.422 2.499 -1.938 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.079 5.446 -2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.695 4.561 -2.959 1.00 0.00 H new ATOM 44 N ALA A 4 8.385 2.808 -2.625 1.00 0.00 N ATOM 45 CA ALA A 4 9.462 2.611 -3.588 1.00 0.00 C ATOM 46 C ALA A 4 9.154 1.442 -4.516 1.00 0.00 C ATOM 47 O ALA A 4 9.422 1.504 -5.717 1.00 0.00 O ATOM 48 CB ALA A 4 10.777 2.350 -2.851 1.00 0.00 C ATOM 0 H ALA A 4 8.656 2.660 -1.653 1.00 0.00 H new ATOM 0 HA ALA A 4 9.554 3.516 -4.189 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.578 2.204 -3.576 1.00 0.00 H new ATOM 0 HB2 ALA A 4 11.014 3.204 -2.216 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.678 1.456 -2.235 1.00 0.00 H new ATOM 54 N SER A 5 8.599 0.377 -3.946 1.00 0.00 N ATOM 55 CA SER A 5 8.263 -0.813 -4.720 1.00 0.00 C ATOM 56 C SER A 5 6.771 -1.109 -4.628 1.00 0.00 C ATOM 57 O SER A 5 6.127 -0.784 -3.634 1.00 0.00 O ATOM 58 CB SER A 5 9.052 -2.015 -4.198 1.00 0.00 C ATOM 59 OG SER A 5 10.443 -1.765 -4.349 1.00 0.00 O ATOM 0 H SER A 5 8.373 0.314 -2.953 1.00 0.00 H new ATOM 0 HA SER A 5 8.523 -0.629 -5.762 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.814 -2.193 -3.149 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.771 -2.915 -4.745 1.00 0.00 H new ATOM 0 HG SER A 5 10.952 -2.533 -4.014 1.00 0.00 H new ATOM 65 N LEU A 6 6.233 -1.724 -5.674 1.00 0.00 N ATOM 66 CA LEU A 6 4.813 -2.062 -5.708 1.00 0.00 C ATOM 67 C LEU A 6 4.417 -2.860 -4.471 1.00 0.00 C ATOM 68 O LEU A 6 3.238 -2.940 -4.124 1.00 0.00 O ATOM 69 CB LEU A 6 4.500 -2.880 -6.961 1.00 0.00 C ATOM 70 CG LEU A 6 5.406 -4.111 -7.013 1.00 0.00 C ATOM 71 CD1 LEU A 6 4.580 -5.376 -6.792 1.00 0.00 C ATOM 72 CD2 LEU A 6 6.085 -4.181 -8.383 1.00 0.00 C ATOM 0 H LEU A 6 6.754 -1.998 -6.507 1.00 0.00 H new ATOM 0 HA LEU A 6 4.243 -1.133 -5.725 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.454 -3.186 -6.955 1.00 0.00 H new ATOM 0 HB3 LEU A 6 4.648 -2.270 -7.852 1.00 0.00 H new ATOM 0 HG LEU A 6 6.160 -4.035 -6.230 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.233 -6.248 -6.831 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.095 -5.328 -5.817 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.821 -5.456 -7.571 1.00 0.00 H new ATOM 0 HD21 LEU A 6 6.732 -5.057 -8.424 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.326 -4.253 -9.162 1.00 0.00 H new ATOM 0 HD23 LEU A 6 6.681 -3.282 -8.540 1.00 0.00 H new ATOM 84 N ARG A 7 5.407 -3.448 -3.812 1.00 0.00 N ATOM 85 CA ARG A 7 5.160 -4.243 -2.615 1.00 0.00 C ATOM 86 C ARG A 7 4.493 -3.389 -1.541 1.00 0.00 C ATOM 87 O ARG A 7 3.699 -3.883 -0.742 1.00 0.00 O ATOM 88 CB ARG A 7 6.473 -4.814 -2.077 1.00 0.00 C ATOM 89 CG ARG A 7 6.178 -5.776 -0.923 1.00 0.00 C ATOM 90 CD ARG A 7 7.483 -6.419 -0.446 1.00 0.00 C ATOM 91 NE ARG A 7 8.040 -7.274 -1.489 1.00 0.00 N ATOM 92 CZ ARG A 7 9.255 -7.800 -1.369 1.00 0.00 C ATOM 93 NH1 ARG A 7 9.972 -7.547 -0.307 1.00 0.00 N ATOM 94 NH2 ARG A 7 9.729 -8.570 -2.308 1.00 0.00 N ATOM 0 H ARG A 7 6.388 -3.390 -4.085 1.00 0.00 H new ATOM 0 HA ARG A 7 4.496 -5.066 -2.879 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.007 -5.335 -2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.120 -4.006 -1.735 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.703 -5.240 -0.101 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.478 -6.546 -1.248 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.202 -5.644 -0.180 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.299 -7.006 0.454 1.00 0.00 H new ATOM 0 HE ARG A 7 7.488 -7.471 -2.324 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.599 -6.947 0.429 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.904 -7.950 -0.213 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.168 -8.769 -3.136 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.661 -8.973 -2.215 1.00 0.00 H new ATOM 108 N ALA A 8 4.825 -2.104 -1.529 1.00 0.00 N ATOM 109 CA ALA A 8 4.259 -1.187 -0.548 1.00 0.00 C ATOM 110 C ALA A 8 2.737 -1.162 -0.657 1.00 0.00 C ATOM 111 O ALA A 8 2.027 -1.126 0.342 1.00 0.00 O ATOM 112 CB ALA A 8 4.804 0.222 -0.789 1.00 0.00 C ATOM 0 H ALA A 8 5.479 -1.675 -2.183 1.00 0.00 H new ATOM 0 HA ALA A 8 4.538 -1.528 0.449 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.380 0.907 -0.055 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.890 0.214 -0.693 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.531 0.551 -1.792 1.00 0.00 H new ATOM 118 N ARG A 9 2.239 -1.194 -1.875 1.00 0.00 N ATOM 119 CA ARG A 9 0.800 -1.163 -2.093 1.00 0.00 C ATOM 120 C ARG A 9 0.123 -2.316 -1.355 1.00 0.00 C ATOM 121 O ARG A 9 -1.090 -2.299 -1.143 1.00 0.00 O ATOM 122 CB ARG A 9 0.499 -1.266 -3.588 1.00 0.00 C ATOM 123 CG ARG A 9 0.995 -0.005 -4.297 1.00 0.00 C ATOM 124 CD ARG A 9 0.875 -0.191 -5.811 1.00 0.00 C ATOM 125 NE ARG A 9 -0.522 -0.343 -6.195 1.00 0.00 N ATOM 126 CZ ARG A 9 -0.859 -0.693 -7.432 1.00 0.00 C ATOM 127 NH1 ARG A 9 0.067 -0.909 -8.325 1.00 0.00 N ATOM 128 NH2 ARG A 9 -2.118 -0.822 -7.753 1.00 0.00 N ATOM 0 H ARG A 9 2.800 -1.241 -2.726 1.00 0.00 H new ATOM 0 HA ARG A 9 0.411 -0.221 -1.707 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.985 -2.147 -4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.573 -1.387 -3.746 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.411 0.858 -3.978 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.032 0.194 -4.025 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.309 0.667 -6.325 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.442 -1.069 -6.122 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.253 -0.178 -5.503 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.051 -0.809 -8.074 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.193 -1.178 -9.274 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.842 -0.654 -7.055 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.377 -1.091 -8.702 1.00 0.00 H new ATOM 142 N HIS A 10 0.910 -3.316 -0.970 1.00 0.00 N ATOM 143 CA HIS A 10 0.373 -4.469 -0.256 1.00 0.00 C ATOM 144 C HIS A 10 0.695 -4.392 1.234 1.00 0.00 C ATOM 145 O HIS A 10 -0.204 -4.278 2.069 1.00 0.00 O ATOM 146 CB HIS A 10 0.976 -5.748 -0.829 1.00 0.00 C ATOM 147 CG HIS A 10 0.225 -6.937 -0.298 1.00 0.00 C ATOM 148 ND1 HIS A 10 0.478 -7.470 0.957 1.00 0.00 N ATOM 149 CD2 HIS A 10 -0.777 -7.706 -0.836 1.00 0.00 C ATOM 150 CE1 HIS A 10 -0.355 -8.514 1.130 1.00 0.00 C ATOM 151 NE2 HIS A 10 -1.141 -8.701 0.066 1.00 0.00 N ATOM 0 H HIS A 10 1.915 -3.352 -1.139 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.710 -4.472 -0.380 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.927 -5.730 -1.918 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.029 -5.819 -0.558 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.216 -7.561 -1.812 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -0.384 -9.125 2.020 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.855 -9.419 -0.058 1.00 0.00 H new ATOM 160 N THR A 11 1.983 -4.466 1.558 1.00 0.00 N ATOM 161 CA THR A 11 2.418 -4.413 2.948 1.00 0.00 C ATOM 162 C THR A 11 2.346 -2.994 3.491 1.00 0.00 C ATOM 163 O THR A 11 2.380 -2.789 4.704 1.00 0.00 O ATOM 164 CB THR A 11 3.854 -4.920 3.069 1.00 0.00 C ATOM 165 OG1 THR A 11 4.708 -4.107 2.279 1.00 0.00 O ATOM 166 CG2 THR A 11 3.931 -6.368 2.588 1.00 0.00 C ATOM 0 H THR A 11 2.739 -4.562 0.880 1.00 0.00 H new ATOM 0 HA THR A 11 1.750 -5.048 3.530 1.00 0.00 H new ATOM 0 HB THR A 11 4.170 -4.873 4.111 1.00 0.00 H new ATOM 0 HG1 THR A 11 5.630 -4.429 2.356 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.957 -6.726 2.676 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.276 -6.990 3.199 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.615 -6.423 1.546 1.00 0.00 H new ATOM 174 N ILE A 12 2.262 -2.023 2.592 1.00 0.00 N ATOM 175 CA ILE A 12 2.206 -0.624 3.003 1.00 0.00 C ATOM 176 C ILE A 12 0.937 0.024 2.448 1.00 0.00 C ATOM 177 O ILE A 12 0.972 0.675 1.403 1.00 0.00 O ATOM 178 CB ILE A 12 3.446 0.135 2.500 1.00 0.00 C ATOM 179 CG1 ILE A 12 4.727 -0.632 2.873 1.00 0.00 C ATOM 180 CG2 ILE A 12 3.498 1.522 3.136 1.00 0.00 C ATOM 181 CD1 ILE A 12 5.114 -0.364 4.336 1.00 0.00 C ATOM 0 H ILE A 12 2.231 -2.174 1.584 1.00 0.00 H new ATOM 0 HA ILE A 12 2.190 -0.577 4.092 1.00 0.00 H new ATOM 0 HB ILE A 12 3.380 0.227 1.416 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.574 -1.701 2.722 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.542 -0.331 2.215 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.378 2.055 2.776 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.601 2.080 2.867 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.552 1.423 4.220 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.022 -0.916 4.579 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.289 0.703 4.477 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.306 -0.689 4.991 1.00 0.00 H new ATOM 193 N PRO A 13 -0.188 -0.153 3.113 1.00 0.00 N ATOM 194 CA PRO A 13 -1.487 0.419 2.642 1.00 0.00 C ATOM 195 C PRO A 13 -1.444 1.942 2.557 1.00 0.00 C ATOM 196 O PRO A 13 -2.236 2.562 1.857 1.00 0.00 O ATOM 197 CB PRO A 13 -2.503 -0.058 3.691 1.00 0.00 C ATOM 198 CG PRO A 13 -1.701 -0.419 4.892 1.00 0.00 C ATOM 199 CD PRO A 13 -0.361 -0.911 4.372 1.00 0.00 C ATOM 0 HA PRO A 13 -1.739 0.092 1.633 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.224 0.726 3.923 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.070 -0.915 3.326 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.572 0.442 5.548 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.200 -1.192 5.476 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.444 -0.708 5.078 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.367 -1.987 4.197 1.00 0.00 H new ATOM 207 N GLN A 14 -0.511 2.545 3.257 1.00 0.00 N ATOM 208 CA GLN A 14 -0.390 3.991 3.222 1.00 0.00 C ATOM 209 C GLN A 14 -0.038 4.465 1.815 1.00 0.00 C ATOM 210 O GLN A 14 -0.500 5.514 1.365 1.00 0.00 O ATOM 211 CB GLN A 14 0.676 4.449 4.213 1.00 0.00 C ATOM 212 CG GLN A 14 0.180 4.208 5.642 1.00 0.00 C ATOM 213 CD GLN A 14 1.236 4.669 6.640 1.00 0.00 C ATOM 214 OE1 GLN A 14 1.677 5.817 6.590 1.00 0.00 O ATOM 215 NE2 GLN A 14 1.675 3.835 7.542 1.00 0.00 N ATOM 0 H GLN A 14 0.168 2.069 3.851 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.348 4.428 3.504 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.605 3.905 4.042 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.895 5.507 4.066 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.752 4.748 5.809 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -0.034 3.149 5.789 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.307 2.885 7.580 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.386 4.133 8.209 1.00 0.00 H new ATOM 224 N CYS A 15 0.783 3.682 1.127 1.00 0.00 N ATOM 225 CA CYS A 15 1.198 4.015 -0.227 1.00 0.00 C ATOM 226 C CYS A 15 0.006 4.038 -1.171 1.00 0.00 C ATOM 227 O CYS A 15 -0.082 4.891 -2.053 1.00 0.00 O ATOM 228 CB CYS A 15 2.236 3.005 -0.725 1.00 0.00 C ATOM 229 SG CYS A 15 3.810 3.293 0.120 1.00 0.00 S ATOM 0 H CYS A 15 1.174 2.811 1.486 1.00 0.00 H new ATOM 0 HA CYS A 15 1.644 5.010 -0.210 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.890 1.989 -0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.366 3.102 -1.803 1.00 0.00 H new ATOM 234 N ARG A 16 -0.901 3.089 -0.994 1.00 0.00 N ATOM 235 CA ARG A 16 -2.066 3.016 -1.854 1.00 0.00 C ATOM 236 C ARG A 16 -2.934 4.254 -1.663 1.00 0.00 C ATOM 237 O ARG A 16 -3.532 4.758 -2.614 1.00 0.00 O ATOM 238 CB ARG A 16 -2.872 1.744 -1.545 1.00 0.00 C ATOM 239 CG ARG A 16 -4.050 2.052 -0.611 1.00 0.00 C ATOM 240 CD ARG A 16 -4.667 0.746 -0.113 1.00 0.00 C ATOM 241 NE ARG A 16 -5.220 0.000 -1.234 1.00 0.00 N ATOM 242 CZ ARG A 16 -6.449 0.237 -1.678 1.00 0.00 C ATOM 243 NH1 ARG A 16 -7.183 1.158 -1.114 1.00 0.00 N ATOM 244 NH2 ARG A 16 -6.920 -0.448 -2.681 1.00 0.00 N ATOM 0 H ARG A 16 -0.852 2.370 -0.273 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.738 2.976 -2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.243 1.310 -2.473 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.222 1.001 -1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.710 2.650 0.234 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.800 2.642 -1.138 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.911 0.148 0.396 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.450 0.958 0.615 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.654 -0.717 -1.687 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.813 1.697 -0.331 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.127 1.339 -1.456 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.345 -1.165 -3.124 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.864 -0.268 -3.024 1.00 0.00 H new ATOM 258 N LYS A 17 -3.015 4.727 -0.422 1.00 0.00 N ATOM 259 CA LYS A 17 -3.832 5.898 -0.120 1.00 0.00 C ATOM 260 C LYS A 17 -3.311 7.129 -0.848 1.00 0.00 C ATOM 261 O LYS A 17 -4.087 7.915 -1.393 1.00 0.00 O ATOM 262 CB LYS A 17 -3.838 6.158 1.388 1.00 0.00 C ATOM 263 CG LYS A 17 -4.634 5.060 2.097 1.00 0.00 C ATOM 264 CD LYS A 17 -4.638 5.328 3.604 1.00 0.00 C ATOM 265 CE LYS A 17 -5.423 4.228 4.320 1.00 0.00 C ATOM 266 NZ LYS A 17 -6.844 4.262 3.875 1.00 0.00 N ATOM 0 H LYS A 17 -2.532 4.324 0.381 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.848 5.699 -0.460 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.816 6.182 1.767 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.279 7.133 1.597 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.656 5.034 1.718 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.193 4.085 1.891 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.615 5.362 3.980 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.086 6.300 3.809 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.986 3.254 4.102 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.365 4.369 5.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.436 3.758 4.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.161 5.250 3.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.928 3.802 2.946 1.00 0.00 H new ATOM 280 N PHE A 18 -1.993 7.287 -0.861 1.00 0.00 N ATOM 281 CA PHE A 18 -1.381 8.424 -1.534 1.00 0.00 C ATOM 282 C PHE A 18 -1.551 8.310 -3.046 1.00 0.00 C ATOM 283 O PHE A 18 -1.797 9.302 -3.731 1.00 0.00 O ATOM 284 CB PHE A 18 0.105 8.505 -1.186 1.00 0.00 C ATOM 285 CG PHE A 18 0.262 9.118 0.184 1.00 0.00 C ATOM 286 CD1 PHE A 18 0.750 8.349 1.248 1.00 0.00 C ATOM 287 CD2 PHE A 18 -0.083 10.459 0.389 1.00 0.00 C ATOM 288 CE1 PHE A 18 0.892 8.924 2.517 1.00 0.00 C ATOM 289 CE2 PHE A 18 0.059 11.032 1.657 1.00 0.00 C ATOM 290 CZ PHE A 18 0.546 10.266 2.720 1.00 0.00 C ATOM 0 H PHE A 18 -1.333 6.648 -0.417 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.879 9.332 -1.193 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.550 7.510 -1.205 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.632 9.104 -1.928 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.016 7.314 1.090 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.459 11.051 -0.432 1.00 0.00 H new ATOM 0 HE1 PHE A 18 1.268 8.333 3.339 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.208 12.067 1.815 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.656 10.709 3.699 1.00 0.00 H new ATOM 300 N GLY A 19 -1.413 7.090 -3.561 1.00 0.00 N ATOM 301 CA GLY A 19 -1.548 6.853 -4.992 1.00 0.00 C ATOM 302 C GLY A 19 -0.204 7.011 -5.692 1.00 0.00 C ATOM 303 O GLY A 19 0.733 7.586 -5.139 1.00 0.00 O ATOM 0 H GLY A 19 -1.209 6.256 -3.010 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.938 5.850 -5.165 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.269 7.552 -5.415 1.00 0.00 H new ATOM 307 N ARG A 20 -0.119 6.499 -6.915 1.00 0.00 N ATOM 308 CA ARG A 20 1.113 6.591 -7.688 1.00 0.00 C ATOM 309 C ARG A 20 0.810 6.961 -9.136 1.00 0.00 C ATOM 310 O ARG A 20 -0.216 6.556 -9.687 1.00 0.00 O ATOM 311 CB ARG A 20 1.859 5.257 -7.642 1.00 0.00 C ATOM 312 CG ARG A 20 2.331 4.981 -6.214 1.00 0.00 C ATOM 313 CD ARG A 20 2.984 3.599 -6.148 1.00 0.00 C ATOM 314 NE ARG A 20 4.207 3.579 -6.942 1.00 0.00 N ATOM 315 CZ ARG A 20 4.896 2.455 -7.115 1.00 0.00 C ATOM 316 NH1 ARG A 20 4.481 1.344 -6.570 1.00 0.00 N ATOM 317 NH2 ARG A 20 5.990 2.462 -7.828 1.00 0.00 N ATOM 0 H ARG A 20 -0.884 6.019 -7.390 1.00 0.00 H new ATOM 0 HA ARG A 20 1.738 7.370 -7.251 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.207 4.452 -7.982 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.713 5.283 -8.319 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.042 5.746 -5.901 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.487 5.029 -5.526 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.210 3.345 -5.112 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.290 2.843 -6.517 1.00 0.00 H new ATOM 0 HE ARG A 20 4.540 4.442 -7.372 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.628 1.338 -6.011 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.010 0.482 -6.703 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.316 3.330 -8.253 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.518 1.599 -7.960 1.00 0.00 H new ATOM 331 N ARG A 21 1.710 7.727 -9.747 1.00 0.00 N ATOM 332 CA ARG A 21 1.538 8.149 -11.135 1.00 0.00 C ATOM 333 C ARG A 21 0.076 8.466 -11.429 1.00 0.00 C ATOM 334 O ARG A 21 -0.629 7.672 -12.050 1.00 0.00 O ATOM 335 CB ARG A 21 2.025 7.046 -12.079 1.00 0.00 C ATOM 336 CG ARG A 21 2.066 7.581 -13.513 1.00 0.00 C ATOM 337 CD ARG A 21 2.432 6.446 -14.470 1.00 0.00 C ATOM 338 NE ARG A 21 1.345 5.478 -14.545 1.00 0.00 N ATOM 339 CZ ARG A 21 1.496 4.325 -15.187 1.00 0.00 C ATOM 340 NH1 ARG A 21 2.632 4.042 -15.763 1.00 0.00 N ATOM 341 NH2 ARG A 21 0.507 3.475 -15.244 1.00 0.00 N ATOM 0 H ARG A 21 2.564 8.068 -9.305 1.00 0.00 H new ATOM 0 HA ARG A 21 2.128 9.052 -11.294 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.016 6.707 -11.778 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.361 6.183 -12.020 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.097 8.001 -13.784 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.796 8.387 -13.591 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.638 6.849 -15.461 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.343 5.954 -14.130 1.00 0.00 H new ATOM 0 HE ARG A 21 0.453 5.689 -14.097 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.405 4.706 -15.720 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.747 3.156 -16.256 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.382 3.696 -14.796 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.623 2.590 -15.737 1.00 0.00 H new TER 355 ARG A 21