USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 146 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -106:sc= 1.28 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -6.571 0.320 -9.681 1.00 12.01 N ATOM 66 CA LYS A 5 -6.369 0.768 -11.054 1.00 31.42 C ATOM 67 C LYS A 5 -7.564 1.580 -11.543 1.00 2.24 C ATOM 68 O LYS A 5 -7.944 1.502 -12.712 1.00 12.34 O ATOM 69 CB LYS A 5 -6.144 -0.433 -11.976 1.00 20.04 C ATOM 70 CG LYS A 5 -6.709 -1.733 -11.430 1.00 55.03 C ATOM 71 CD LYS A 5 -7.025 -2.715 -12.546 1.00 23.42 C ATOM 72 CE LYS A 5 -5.778 -3.078 -13.338 1.00 41.20 C ATOM 73 NZ LYS A 5 -5.927 -4.383 -14.040 1.00 42.42 N ATOM 0 HA LYS A 5 -5.485 1.406 -11.075 1.00 31.42 H new ATOM 0 HB2 LYS A 5 -6.599 -0.227 -12.945 1.00 20.04 H new ATOM 0 HB3 LYS A 5 -5.074 -0.555 -12.146 1.00 20.04 H new ATOM 0 HG2 LYS A 5 -5.993 -2.181 -10.741 1.00 55.03 H new ATOM 0 HG3 LYS A 5 -7.614 -1.526 -10.859 1.00 55.03 H new ATOM 0 HD2 LYS A 5 -7.465 -3.618 -12.124 1.00 23.42 H new ATOM 0 HD3 LYS A 5 -7.769 -2.281 -13.214 1.00 23.42 H new ATOM 0 HE2 LYS A 5 -5.570 -2.295 -14.067 1.00 41.20 H new ATOM 0 HE3 LYS A 5 -4.921 -3.123 -12.666 1.00 41.20 H new ATOM 0 HZ1 LYS A 5 -5.056 -4.594 -14.568 1.00 42.42 H new ATOM 0 HZ2 LYS A 5 -6.100 -5.135 -13.342 1.00 42.42 H new ATOM 0 HZ3 LYS A 5 -6.729 -4.332 -14.700 1.00 42.42 H new ATOM 87 N LEU A 6 -8.151 2.360 -10.642 1.00 11.41 N ATOM 88 CA LEU A 6 -9.302 3.189 -10.982 1.00 53.31 C ATOM 89 C LEU A 6 -9.096 3.882 -12.325 1.00 55.51 C ATOM 90 O LEU A 6 -10.031 4.017 -13.116 1.00 4.33 O ATOM 91 CB LEU A 6 -9.546 4.232 -9.889 1.00 61.43 C ATOM 92 CG LEU A 6 -11.008 4.493 -9.525 1.00 3.01 C ATOM 93 CD1 LEU A 6 -11.108 5.141 -8.153 1.00 31.24 C ATOM 94 CD2 LEU A 6 -11.672 5.367 -10.579 1.00 30.30 C ATOM 0 H LEU A 6 -7.849 2.436 -9.671 1.00 11.41 H new ATOM 0 HA LEU A 6 -10.175 2.541 -11.058 1.00 53.31 H new ATOM 0 HB2 LEU A 6 -9.019 3.916 -8.989 1.00 61.43 H new ATOM 0 HB3 LEU A 6 -9.098 5.173 -10.206 1.00 61.43 H new ATOM 0 HG LEU A 6 -11.531 3.537 -9.492 1.00 3.01 H new ATOM 0 HD11 LEU A 6 -12.156 5.320 -7.910 1.00 31.24 H new ATOM 0 HD12 LEU A 6 -10.670 4.480 -7.405 1.00 31.24 H new ATOM 0 HD13 LEU A 6 -10.570 6.089 -8.158 1.00 31.24 H new ATOM 0 HD21 LEU A 6 -12.712 5.542 -10.304 1.00 30.30 H new ATOM 0 HD22 LEU A 6 -11.148 6.321 -10.644 1.00 30.30 H new ATOM 0 HD23 LEU A 6 -11.632 4.865 -11.546 1.00 30.30 H new ATOM 106 N PHE A 7 -7.867 4.319 -12.578 1.00 21.34 N ATOM 107 CA PHE A 7 -7.538 4.997 -13.826 1.00 24.12 C ATOM 108 C PHE A 7 -6.417 4.268 -14.562 1.00 1.24 C ATOM 109 O PHE A 7 -6.107 4.583 -15.710 1.00 63.01 O ATOM 110 CB PHE A 7 -7.125 6.445 -13.551 1.00 35.40 C ATOM 111 CG PHE A 7 -7.581 7.409 -14.609 1.00 33.24 C ATOM 112 CD1 PHE A 7 -6.675 7.960 -15.499 1.00 44.42 C ATOM 113 CD2 PHE A 7 -8.917 7.764 -14.712 1.00 23.21 C ATOM 114 CE1 PHE A 7 -7.091 8.848 -16.474 1.00 22.31 C ATOM 115 CE2 PHE A 7 -9.339 8.650 -15.685 1.00 2.13 C ATOM 116 CZ PHE A 7 -8.425 9.194 -16.566 1.00 24.30 C ATOM 0 H PHE A 7 -7.082 4.216 -11.935 1.00 21.34 H new ATOM 0 HA PHE A 7 -8.426 4.993 -14.458 1.00 24.12 H new ATOM 0 HB2 PHE A 7 -7.533 6.754 -12.589 1.00 35.40 H new ATOM 0 HB3 PHE A 7 -6.039 6.495 -13.468 1.00 35.40 H new ATOM 0 HD1 PHE A 7 -5.631 7.693 -15.431 1.00 44.42 H new ATOM 0 HD2 PHE A 7 -9.636 7.344 -14.024 1.00 23.21 H new ATOM 0 HE1 PHE A 7 -6.374 9.270 -17.162 1.00 22.31 H new ATOM 0 HE2 PHE A 7 -10.383 8.917 -15.756 1.00 2.13 H new ATOM 0 HZ PHE A 7 -8.753 9.889 -17.325 1.00 24.30 H new ATOM 126 N ALA A 8 -5.813 3.293 -13.890 1.00 70.14 N ATOM 127 CA ALA A 8 -4.728 2.518 -14.480 1.00 11.12 C ATOM 128 C ALA A 8 -5.251 1.569 -15.553 1.00 31.15 C ATOM 129 O ALA A 8 -4.535 1.220 -16.491 1.00 44.52 O ATOM 130 CB ALA A 8 -3.987 1.742 -13.401 1.00 74.20 C ATOM 0 H ALA A 8 -6.056 3.021 -12.937 1.00 70.14 H new ATOM 0 HA ALA A 8 -4.034 3.212 -14.954 1.00 11.12 H new ATOM 0 HB1 ALA A 8 -3.180 1.168 -13.855 1.00 74.20 H new ATOM 0 HB2 ALA A 8 -3.572 2.438 -12.672 1.00 74.20 H new ATOM 0 HB3 ALA A 8 -4.678 1.063 -12.901 1.00 74.20 H new ATOM 136 N LYS A 9 -6.505 1.153 -15.407 1.00 64.35 N ATOM 137 CA LYS A 9 -7.125 0.244 -16.364 1.00 20.30 C ATOM 138 C LYS A 9 -7.795 1.018 -17.494 1.00 73.04 C ATOM 139 O LYS A 9 -7.832 0.559 -18.637 1.00 3.54 O ATOM 140 CB LYS A 9 -8.153 -0.645 -15.661 1.00 31.42 C ATOM 141 CG LYS A 9 -9.239 0.134 -14.939 1.00 23.11 C ATOM 142 CD LYS A 9 -10.626 -0.297 -15.386 1.00 45.44 C ATOM 143 CE LYS A 9 -11.009 -1.644 -14.794 1.00 11.10 C ATOM 144 NZ LYS A 9 -11.780 -2.475 -15.760 1.00 22.34 N ATOM 0 H LYS A 9 -7.111 1.431 -14.635 1.00 64.35 H new ATOM 0 HA LYS A 9 -6.343 -0.383 -16.791 1.00 20.30 H new ATOM 0 HB2 LYS A 9 -8.617 -1.301 -16.397 1.00 31.42 H new ATOM 0 HB3 LYS A 9 -7.638 -1.284 -14.944 1.00 31.42 H new ATOM 0 HG2 LYS A 9 -9.140 -0.014 -13.864 1.00 23.11 H new ATOM 0 HG3 LYS A 9 -9.110 1.200 -15.127 1.00 23.11 H new ATOM 0 HD2 LYS A 9 -11.356 0.454 -15.085 1.00 45.44 H new ATOM 0 HD3 LYS A 9 -10.657 -0.354 -16.474 1.00 45.44 H new ATOM 0 HE2 LYS A 9 -10.108 -2.178 -14.494 1.00 11.10 H new ATOM 0 HE3 LYS A 9 -11.603 -1.489 -13.893 1.00 11.10 H new ATOM 0 HZ1 LYS A 9 -12.022 -3.385 -15.319 1.00 22.34 H new ATOM 0 HZ2 LYS A 9 -12.653 -1.977 -16.027 1.00 22.34 H new ATOM 0 HZ3 LYS A 9 -11.204 -2.644 -16.609 1.00 22.34 H new ATOM 158 N ILE A 10 -8.323 2.193 -17.169 1.00 1.22 N ATOM 159 CA ILE A 10 -8.989 3.031 -18.158 1.00 12.21 C ATOM 160 C ILE A 10 -7.979 3.680 -19.099 1.00 34.33 C ATOM 161 O ILE A 10 -8.296 3.994 -20.247 1.00 3.34 O ATOM 162 CB ILE A 10 -9.830 4.133 -17.487 1.00 53.32 C ATOM 163 CG1 ILE A 10 -8.943 5.319 -17.101 1.00 20.50 C ATOM 164 CG2 ILE A 10 -10.548 3.582 -16.265 1.00 31.45 C ATOM 165 CD1 ILE A 10 -8.851 6.380 -18.175 1.00 33.11 C ATOM 0 H ILE A 10 -8.302 2.586 -16.228 1.00 1.22 H new ATOM 0 HA ILE A 10 -9.649 2.379 -18.731 1.00 12.21 H new ATOM 0 HB ILE A 10 -10.579 4.480 -18.198 1.00 53.32 H new ATOM 0 HG12 ILE A 10 -9.331 5.771 -16.188 1.00 20.50 H new ATOM 0 HG13 ILE A 10 -7.941 4.954 -16.875 1.00 20.50 H new ATOM 0 HG21 ILE A 10 -11.138 4.373 -15.802 1.00 31.45 H new ATOM 0 HG22 ILE A 10 -11.206 2.767 -16.566 1.00 31.45 H new ATOM 0 HG23 ILE A 10 -9.815 3.210 -15.549 1.00 31.45 H new ATOM 0 HD11 ILE A 10 -8.206 7.190 -17.832 1.00 33.11 H new ATOM 0 HD12 ILE A 10 -8.434 5.944 -19.083 1.00 33.11 H new ATOM 0 HD13 ILE A 10 -9.846 6.772 -18.385 1.00 33.11 H new ATOM 177 N THR A 11 -6.760 3.876 -18.606 1.00 34.13 N ATOM 178 CA THR A 11 -5.703 4.486 -19.402 1.00 30.02 C ATOM 179 C THR A 11 -4.993 3.447 -20.262 1.00 21.33 C ATOM 180 O THR A 11 -4.435 2.477 -19.748 1.00 4.00 O ATOM 181 CB THR A 11 -4.665 5.193 -18.510 1.00 14.41 C ATOM 182 OG1 THR A 11 -4.242 4.316 -17.460 1.00 53.12 O ATOM 183 CG2 THR A 11 -5.244 6.466 -17.911 1.00 54.44 C ATOM 0 H THR A 11 -6.481 3.621 -17.659 1.00 34.13 H new ATOM 0 HA THR A 11 -6.179 5.224 -20.048 1.00 30.02 H new ATOM 0 HB THR A 11 -3.808 5.458 -19.129 1.00 14.41 H new ATOM 0 HG1 THR A 11 -4.639 4.606 -16.612 1.00 53.12 H new ATOM 0 HG21 THR A 11 -4.493 6.948 -17.285 1.00 54.44 H new ATOM 0 HG22 THR A 11 -5.538 7.144 -18.712 1.00 54.44 H new ATOM 0 HG23 THR A 11 -6.116 6.219 -17.306 1.00 54.44 H new ATOM 191 N LYS A 12 -5.017 3.655 -21.574 1.00 21.13 N ATOM 192 CA LYS A 12 -4.374 2.737 -22.506 1.00 44.25 C ATOM 193 C LYS A 12 -3.298 3.452 -23.318 1.00 61.22 C ATOM 194 O LYS A 12 -2.864 2.961 -24.361 1.00 3.52 O ATOM 195 CB LYS A 12 -5.412 2.122 -23.447 1.00 34.33 C ATOM 196 CG LYS A 12 -6.230 3.151 -24.208 1.00 3.23 C ATOM 197 CD LYS A 12 -5.752 3.291 -25.643 1.00 55.45 C ATOM 198 CE LYS A 12 -6.818 3.925 -26.526 1.00 24.45 C ATOM 199 NZ LYS A 12 -7.381 2.950 -27.501 1.00 14.45 N ATOM 0 H LYS A 12 -5.475 4.452 -22.016 1.00 21.13 H new ATOM 0 HA LYS A 12 -3.902 1.943 -21.927 1.00 44.25 H new ATOM 0 HB2 LYS A 12 -4.904 1.474 -24.161 1.00 34.33 H new ATOM 0 HB3 LYS A 12 -6.086 1.491 -22.868 1.00 34.33 H new ATOM 0 HG2 LYS A 12 -7.281 2.860 -24.200 1.00 3.23 H new ATOM 0 HG3 LYS A 12 -6.162 4.116 -23.705 1.00 3.23 H new ATOM 0 HD2 LYS A 12 -4.848 3.899 -25.669 1.00 55.45 H new ATOM 0 HD3 LYS A 12 -5.488 2.310 -26.037 1.00 55.45 H new ATOM 0 HE2 LYS A 12 -7.620 4.319 -25.902 1.00 24.45 H new ATOM 0 HE3 LYS A 12 -6.389 4.770 -27.064 1.00 24.45 H new ATOM 0 HZ1 LYS A 12 -8.103 3.419 -28.084 1.00 14.45 H new ATOM 0 HZ2 LYS A 12 -6.620 2.593 -28.114 1.00 14.45 H new ATOM 0 HZ3 LYS A 12 -7.813 2.156 -26.987 1.00 14.45 H new ATOM 213 N LYS A 13 -2.871 4.613 -22.833 1.00 65.42 N ATOM 214 CA LYS A 13 -1.843 5.394 -23.511 1.00 53.24 C ATOM 215 C LYS A 13 -0.510 5.292 -22.778 1.00 45.45 C ATOM 216 O LYS A 13 0.429 4.661 -23.263 1.00 34.02 O ATOM 217 CB LYS A 13 -2.272 6.860 -23.612 1.00 23.14 C ATOM 218 CG LYS A 13 -3.748 7.083 -23.330 1.00 25.10 C ATOM 219 CD LYS A 13 -4.207 8.449 -23.812 1.00 72.54 C ATOM 220 CE LYS A 13 -4.541 8.432 -25.296 1.00 54.11 C ATOM 221 NZ LYS A 13 -5.989 8.683 -25.542 1.00 5.14 N ATOM 0 H LYS A 13 -3.221 5.034 -21.972 1.00 65.42 H new ATOM 0 HA LYS A 13 -1.716 4.989 -24.515 1.00 53.24 H new ATOM 0 HB2 LYS A 13 -1.683 7.451 -22.910 1.00 23.14 H new ATOM 0 HB3 LYS A 13 -2.042 7.229 -24.611 1.00 23.14 H new ATOM 0 HG2 LYS A 13 -4.335 6.307 -23.821 1.00 25.10 H new ATOM 0 HG3 LYS A 13 -3.933 6.993 -22.260 1.00 25.10 H new ATOM 0 HD2 LYS A 13 -5.083 8.761 -23.244 1.00 72.54 H new ATOM 0 HD3 LYS A 13 -3.426 9.185 -23.622 1.00 72.54 H new ATOM 0 HE2 LYS A 13 -3.949 9.189 -25.810 1.00 54.11 H new ATOM 0 HE3 LYS A 13 -4.263 7.467 -25.720 1.00 54.11 H new ATOM 0 HZ1 LYS A 13 -6.176 8.663 -26.565 1.00 5.14 H new ATOM 0 HZ2 LYS A 13 -6.554 7.946 -25.073 1.00 5.14 H new ATOM 0 HZ3 LYS A 13 -6.250 9.615 -25.160 1.00 5.14 H new ATOM 235 N ASN A 14 -0.434 5.917 -21.608 1.00 24.02 N ATOM 236 CA ASN A 14 0.786 5.895 -20.808 1.00 14.43 C ATOM 237 C ASN A 14 1.135 4.471 -20.386 1.00 53.24 C ATOM 238 O ASN A 14 2.271 4.185 -20.012 1.00 45.10 O ATOM 239 CB ASN A 14 0.624 6.780 -19.570 1.00 12.21 C ATOM 240 CG ASN A 14 1.535 7.992 -19.603 1.00 13.25 C ATOM 241 OD1 ASN A 14 1.452 8.820 -20.510 1.00 4.11 O ATOM 242 ND2 ASN A 14 2.410 8.101 -18.610 1.00 13.34 N ATOM 0 H ASN A 14 -1.202 6.445 -21.193 1.00 24.02 H new ATOM 0 HA ASN A 14 1.600 6.283 -21.421 1.00 14.43 H new ATOM 0 HB2 ASN A 14 -0.412 7.110 -19.495 1.00 12.21 H new ATOM 0 HB3 ASN A 14 0.837 6.193 -18.677 1.00 12.21 H new ATOM 0 HD21 ASN A 14 3.049 8.896 -18.578 1.00 13.34 H new ATOM 0 HD22 ASN A 14 2.443 7.390 -17.879 1.00 13.34 H new ATOM 249 N MET A 15 0.149 3.582 -20.451 1.00 53.41 N ATOM 250 CA MET A 15 0.352 2.187 -20.078 1.00 43.32 C ATOM 251 C MET A 15 1.439 1.548 -20.937 1.00 75.13 C ATOM 252 O MET A 15 2.396 0.975 -20.419 1.00 3.35 O ATOM 253 CB MET A 15 -0.954 1.403 -20.220 1.00 2.41 C ATOM 254 CG MET A 15 -0.904 0.021 -19.591 1.00 20.34 C ATOM 255 SD MET A 15 -1.967 -0.121 -18.141 1.00 24.42 S ATOM 256 CE MET A 15 -1.976 -1.896 -17.901 1.00 34.32 C ATOM 0 H MET A 15 -0.798 3.803 -20.758 1.00 53.41 H new ATOM 0 HA MET A 15 0.672 2.158 -19.037 1.00 43.32 H new ATOM 0 HB2 MET A 15 -1.762 1.973 -19.761 1.00 2.41 H new ATOM 0 HB3 MET A 15 -1.195 1.303 -21.278 1.00 2.41 H new ATOM 0 HG2 MET A 15 -1.204 -0.722 -20.331 1.00 20.34 H new ATOM 0 HG3 MET A 15 0.123 -0.208 -19.307 1.00 20.34 H new ATOM 0 HE1 MET A 15 -2.594 -2.143 -17.038 1.00 34.32 H new ATOM 0 HE2 MET A 15 -2.382 -2.381 -18.789 1.00 34.32 H new ATOM 0 HE3 MET A 15 -0.958 -2.245 -17.731 1.00 34.32 H new ATOM 266 N ALA A 16 1.282 1.649 -22.253 1.00 42.32 N ATOM 267 CA ALA A 16 2.251 1.082 -23.183 1.00 54.34 C ATOM 268 C ALA A 16 3.510 1.940 -23.256 1.00 34.33 C ATOM 269 O ALA A 16 4.447 1.624 -23.990 1.00 15.11 O ATOM 270 CB ALA A 16 1.631 0.934 -24.565 1.00 72.20 C ATOM 0 H ALA A 16 0.493 2.118 -22.699 1.00 42.32 H new ATOM 0 HA ALA A 16 2.536 0.096 -22.816 1.00 54.34 H new ATOM 0 HB1 ALA A 16 2.365 0.510 -25.250 1.00 72.20 H new ATOM 0 HB2 ALA A 16 0.765 0.274 -24.507 1.00 72.20 H new ATOM 0 HB3 ALA A 16 1.318 1.912 -24.930 1.00 72.20 H new ATOM 276 N HIS A 17 3.525 3.026 -22.490 1.00 11.11 N ATOM 277 CA HIS A 17 4.670 3.930 -22.467 1.00 72.45 C ATOM 278 C HIS A 17 5.486 3.741 -21.193 1.00 22.44 C ATOM 279 O HIS A 17 6.643 4.155 -21.118 1.00 64.02 O ATOM 280 CB HIS A 17 4.203 5.381 -22.577 1.00 52.44 C ATOM 281 CG HIS A 17 4.622 6.051 -23.850 1.00 23.22 C ATOM 282 ND1 HIS A 17 3.905 5.954 -25.023 1.00 71.54 N ATOM 283 CD2 HIS A 17 5.692 6.832 -24.128 1.00 51.21 C ATOM 284 CE1 HIS A 17 4.516 6.645 -25.969 1.00 31.31 C ATOM 285 NE2 HIS A 17 5.603 7.188 -25.451 1.00 52.24 N ATOM 0 H HIS A 17 2.758 3.302 -21.877 1.00 11.11 H new ATOM 0 HA HIS A 17 5.304 3.695 -23.322 1.00 72.45 H new ATOM 0 HB2 HIS A 17 3.116 5.411 -22.501 1.00 52.44 H new ATOM 0 HB3 HIS A 17 4.597 5.946 -21.732 1.00 52.44 H new ATOM 0 HD2 HIS A 17 6.471 7.121 -23.438 1.00 51.21 H new ATOM 0 HE1 HIS A 17 4.183 6.748 -26.991 1.00 31.31 H new ATOM 0 HE2 HIS A 17 6.268 7.776 -25.953 1.00 52.24 H new ATOM 293 N ILE A 18 4.876 3.114 -20.193 1.00 30.35 N ATOM 294 CA ILE A 18 5.547 2.870 -18.922 1.00 12.14 C ATOM 295 C ILE A 18 6.890 2.180 -19.132 1.00 42.04 C ATOM 296 O ILE A 18 7.873 2.495 -18.462 1.00 4.21 O ATOM 297 CB ILE A 18 4.681 2.008 -17.984 1.00 70.22 C ATOM 298 CG1 ILE A 18 4.558 0.585 -18.533 1.00 23.20 C ATOM 299 CG2 ILE A 18 3.306 2.634 -17.808 1.00 74.14 C ATOM 300 CD1 ILE A 18 3.402 -0.192 -17.944 1.00 21.53 C ATOM 0 H ILE A 18 3.918 2.766 -20.238 1.00 30.35 H new ATOM 0 HA ILE A 18 5.710 3.844 -18.460 1.00 12.14 H new ATOM 0 HB ILE A 18 5.165 1.961 -17.008 1.00 70.22 H new ATOM 0 HG12 ILE A 18 4.440 0.631 -19.616 1.00 23.20 H new ATOM 0 HG13 ILE A 18 5.485 0.047 -18.336 1.00 23.20 H new ATOM 0 HG21 ILE A 18 2.706 2.013 -17.143 1.00 74.14 H new ATOM 0 HG22 ILE A 18 3.412 3.630 -17.378 1.00 74.14 H new ATOM 0 HG23 ILE A 18 2.813 2.708 -18.777 1.00 74.14 H new ATOM 0 HD11 ILE A 18 3.376 -1.191 -18.379 1.00 21.53 H new ATOM 0 HD12 ILE A 18 3.528 -0.269 -16.864 1.00 21.53 H new ATOM 0 HD13 ILE A 18 2.467 0.324 -18.164 1.00 21.53 H new ATOM 312 N ARG A 19 6.925 1.238 -20.070 1.00 11.44 N ATOM 313 CA ARG A 19 8.148 0.504 -20.370 1.00 31.23 C ATOM 314 C ARG A 19 9.196 1.423 -20.990 1.00 0.33 C ATOM 315 O ARG A 19 10.329 1.010 -21.239 1.00 12.33 O ATOM 316 CB ARG A 19 7.850 -0.660 -21.317 1.00 51.53 C ATOM 317 CG ARG A 19 7.701 -1.997 -20.611 1.00 73.33 C ATOM 318 CD ARG A 19 7.700 -3.152 -21.601 1.00 33.24 C ATOM 319 NE ARG A 19 8.862 -4.020 -21.430 1.00 32.11 N ATOM 320 CZ ARG A 19 9.202 -4.971 -22.293 1.00 34.34 C ATOM 321 NH1 ARG A 19 8.472 -5.175 -23.381 1.00 22.42 N ATOM 322 NH2 ARG A 19 10.274 -5.720 -22.068 1.00 34.42 N ATOM 0 H ARG A 19 6.120 0.966 -20.635 1.00 11.44 H new ATOM 0 HA ARG A 19 8.544 0.110 -19.434 1.00 31.23 H new ATOM 0 HB2 ARG A 19 6.933 -0.445 -21.866 1.00 51.53 H new ATOM 0 HB3 ARG A 19 8.652 -0.734 -22.052 1.00 51.53 H new ATOM 0 HG2 ARG A 19 8.516 -2.127 -19.899 1.00 73.33 H new ATOM 0 HG3 ARG A 19 6.774 -2.006 -20.038 1.00 73.33 H new ATOM 0 HD2 ARG A 19 6.789 -3.737 -21.475 1.00 33.24 H new ATOM 0 HD3 ARG A 19 7.688 -2.758 -22.617 1.00 33.24 H new ATOM 0 HE ARG A 19 9.444 -3.889 -20.603 1.00 32.11 H new ATOM 0 HH11 ARG A 19 7.647 -4.601 -23.557 1.00 22.42 H new ATOM 0 HH12 ARG A 19 8.735 -5.906 -24.042 1.00 22.42 H new ATOM 0 HH21 ARG A 19 10.838 -5.566 -21.232 1.00 34.42 H new ATOM 0 HH22 ARG A 19 10.534 -6.450 -22.731 1.00 34.42 H new