USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 144 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 4 LYS NZ :NH3+ 159:sc= -0.0659 (180deg=-0.49) USER MOD Single : A 8 GLN : amide:sc= -1.24 X(o=-1.2,f=-1.4) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -2.77! K(o=-2.8!,f=-0.33) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -70:sc= 0.605 USER MOD Single : A 18 GLN : amide:sc= -0.0207 K(o=-0.021,f=-1.6!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 7.502 -5.918 -1.332 1.00 33.35 N ATOM 33 CA TRP A 3 7.274 -6.485 -2.656 1.00 51.42 C ATOM 34 C TRP A 3 7.946 -7.847 -2.789 1.00 1.41 C ATOM 35 O TRP A 3 7.501 -8.697 -3.560 1.00 24.53 O ATOM 36 CB TRP A 3 7.798 -5.536 -3.736 1.00 34.21 C ATOM 37 CG TRP A 3 7.016 -4.261 -3.836 1.00 63.12 C ATOM 38 CD1 TRP A 3 7.101 -3.181 -3.005 1.00 53.42 C ATOM 39 CD2 TRP A 3 6.031 -3.935 -4.823 1.00 21.14 C ATOM 40 NE1 TRP A 3 6.227 -2.203 -3.416 1.00 2.45 N ATOM 41 CE2 TRP A 3 5.560 -2.640 -4.529 1.00 31.52 C ATOM 42 CE3 TRP A 3 5.503 -4.610 -5.926 1.00 54.44 C ATOM 43 CZ2 TRP A 3 4.586 -2.011 -5.299 1.00 13.33 C ATOM 44 CZ3 TRP A 3 4.536 -3.983 -6.689 1.00 75.43 C ATOM 45 CH2 TRP A 3 4.086 -2.694 -6.373 1.00 73.44 C ATOM 0 HA TRP A 3 6.200 -6.617 -2.787 1.00 51.42 H new ATOM 0 HB2 TRP A 3 8.841 -5.299 -3.526 1.00 34.21 H new ATOM 0 HB3 TRP A 3 7.774 -6.045 -4.700 1.00 34.21 H new ATOM 0 HD1 TRP A 3 7.758 -3.106 -2.151 1.00 53.42 H new ATOM 0 HE1 TRP A 3 6.096 -1.298 -2.965 1.00 2.45 H new ATOM 0 HE3 TRP A 3 5.844 -5.603 -6.178 1.00 54.44 H new ATOM 0 HZ2 TRP A 3 4.237 -1.018 -5.057 1.00 13.33 H new ATOM 0 HZ3 TRP A 3 4.120 -4.495 -7.544 1.00 75.43 H new ATOM 0 HH2 TRP A 3 3.330 -2.231 -6.990 1.00 73.44 H new ATOM 56 N LYS A 4 9.020 -8.048 -2.033 1.00 1.32 N ATOM 57 CA LYS A 4 9.754 -9.307 -2.064 1.00 74.44 C ATOM 58 C LYS A 4 8.819 -10.488 -1.820 1.00 52.34 C ATOM 59 O LYS A 4 8.884 -11.497 -2.521 1.00 20.22 O ATOM 60 CB LYS A 4 10.867 -9.299 -1.014 1.00 60.45 C ATOM 61 CG LYS A 4 11.848 -10.450 -1.159 1.00 41.15 C ATOM 62 CD LYS A 4 12.963 -10.112 -2.135 1.00 24.05 C ATOM 63 CE LYS A 4 13.951 -9.126 -1.531 1.00 44.51 C ATOM 64 NZ LYS A 4 14.651 -9.696 -0.347 1.00 4.32 N ATOM 0 H LYS A 4 9.402 -7.354 -1.390 1.00 1.32 H new ATOM 0 HA LYS A 4 10.198 -9.415 -3.054 1.00 74.44 H new ATOM 0 HB2 LYS A 4 11.412 -8.357 -1.081 1.00 60.45 H new ATOM 0 HB3 LYS A 4 10.419 -9.337 -0.021 1.00 60.45 H new ATOM 0 HG2 LYS A 4 12.276 -10.690 -0.185 1.00 41.15 H new ATOM 0 HG3 LYS A 4 11.319 -11.339 -1.503 1.00 41.15 H new ATOM 0 HD2 LYS A 4 13.486 -11.024 -2.421 1.00 24.05 H new ATOM 0 HD3 LYS A 4 12.536 -9.690 -3.045 1.00 24.05 H new ATOM 0 HE2 LYS A 4 14.685 -8.841 -2.284 1.00 44.51 H new ATOM 0 HE3 LYS A 4 13.424 -8.217 -1.239 1.00 44.51 H new ATOM 0 HZ1 LYS A 4 15.535 -9.173 -0.181 1.00 4.32 H new ATOM 0 HZ2 LYS A 4 14.039 -9.615 0.490 1.00 4.32 H new ATOM 0 HZ3 LYS A 4 14.869 -10.698 -0.522 1.00 4.32 H new ATOM 78 N GLU A 5 7.949 -10.352 -0.824 1.00 24.22 N ATOM 79 CA GLU A 5 7.001 -11.408 -0.489 1.00 62.23 C ATOM 80 C GLU A 5 5.999 -11.618 -1.621 1.00 12.24 C ATOM 81 O GLU A 5 5.465 -12.713 -1.797 1.00 51.03 O ATOM 82 CB GLU A 5 6.261 -11.068 0.806 1.00 22.21 C ATOM 83 CG GLU A 5 5.777 -12.290 1.569 1.00 11.31 C ATOM 84 CD GLU A 5 4.655 -11.966 2.537 1.00 62.32 C ATOM 85 OE1 GLU A 5 3.952 -12.906 2.964 1.00 54.32 O ATOM 86 OE2 GLU A 5 4.481 -10.775 2.867 1.00 54.33 O ATOM 0 H GLU A 5 7.881 -9.522 -0.236 1.00 24.22 H new ATOM 0 HA GLU A 5 7.561 -12.332 -0.346 1.00 62.23 H new ATOM 0 HB2 GLU A 5 6.921 -10.486 1.450 1.00 22.21 H new ATOM 0 HB3 GLU A 5 5.406 -10.435 0.570 1.00 22.21 H new ATOM 0 HG2 GLU A 5 5.434 -13.044 0.860 1.00 11.31 H new ATOM 0 HG3 GLU A 5 6.612 -12.725 2.118 1.00 11.31 H new ATOM 93 N VAL A 6 5.747 -10.559 -2.384 1.00 64.23 N ATOM 94 CA VAL A 6 4.810 -10.626 -3.499 1.00 11.01 C ATOM 95 C VAL A 6 5.403 -11.401 -4.670 1.00 41.23 C ATOM 96 O VAL A 6 4.728 -12.223 -5.291 1.00 3.45 O ATOM 97 CB VAL A 6 4.408 -9.219 -3.979 1.00 40.23 C ATOM 98 CG1 VAL A 6 3.310 -9.306 -5.029 1.00 4.12 C ATOM 99 CG2 VAL A 6 3.966 -8.361 -2.803 1.00 51.05 C ATOM 0 H VAL A 6 6.179 -9.645 -2.250 1.00 64.23 H new ATOM 0 HA VAL A 6 3.923 -11.145 -3.136 1.00 11.01 H new ATOM 0 HB VAL A 6 5.278 -8.748 -4.436 1.00 40.23 H new ATOM 0 HG11 VAL A 6 3.039 -8.302 -5.356 1.00 4.12 H new ATOM 0 HG12 VAL A 6 3.668 -9.882 -5.883 1.00 4.12 H new ATOM 0 HG13 VAL A 6 2.436 -9.797 -4.601 1.00 4.12 H new ATOM 0 HG21 VAL A 6 3.686 -7.370 -3.161 1.00 51.05 H new ATOM 0 HG22 VAL A 6 3.110 -8.826 -2.315 1.00 51.05 H new ATOM 0 HG23 VAL A 6 4.786 -8.271 -2.090 1.00 51.05 H new ATOM 109 N VAL A 7 6.671 -11.134 -4.968 1.00 52.31 N ATOM 110 CA VAL A 7 7.357 -11.807 -6.064 1.00 53.15 C ATOM 111 C VAL A 7 7.486 -13.302 -5.796 1.00 61.12 C ATOM 112 O VAL A 7 7.511 -14.109 -6.725 1.00 40.21 O ATOM 113 CB VAL A 7 8.760 -11.215 -6.297 1.00 15.12 C ATOM 114 CG1 VAL A 7 9.382 -11.795 -7.558 1.00 11.22 C ATOM 115 CG2 VAL A 7 8.690 -9.697 -6.376 1.00 25.33 C ATOM 0 H VAL A 7 7.244 -10.456 -4.465 1.00 52.31 H new ATOM 0 HA VAL A 7 6.753 -11.652 -6.958 1.00 53.15 H new ATOM 0 HB VAL A 7 9.394 -11.484 -5.452 1.00 15.12 H new ATOM 0 HG11 VAL A 7 10.373 -11.365 -7.706 1.00 11.22 H new ATOM 0 HG12 VAL A 7 9.467 -12.877 -7.457 1.00 11.22 H new ATOM 0 HG13 VAL A 7 8.752 -11.559 -8.416 1.00 11.22 H new ATOM 0 HG21 VAL A 7 9.690 -9.295 -6.541 1.00 25.33 H new ATOM 0 HG22 VAL A 7 8.041 -9.405 -7.201 1.00 25.33 H new ATOM 0 HG23 VAL A 7 8.289 -9.302 -5.442 1.00 25.33 H new ATOM 125 N GLN A 8 7.568 -13.664 -4.520 1.00 14.22 N ATOM 126 CA GLN A 8 7.695 -15.063 -4.129 1.00 53.15 C ATOM 127 C GLN A 8 6.576 -15.902 -4.738 1.00 15.42 C ATOM 128 O GLN A 8 6.796 -17.037 -5.158 1.00 14.25 O ATOM 129 CB GLN A 8 7.675 -15.193 -2.606 1.00 11.15 C ATOM 130 CG GLN A 8 7.611 -16.632 -2.118 1.00 51.54 C ATOM 131 CD GLN A 8 6.188 -17.124 -1.938 1.00 45.05 C ATOM 132 OE1 GLN A 8 5.805 -18.161 -2.481 1.00 52.41 O ATOM 133 NE2 GLN A 8 5.397 -16.381 -1.173 1.00 70.43 N ATOM 0 H GLN A 8 7.549 -13.008 -3.739 1.00 14.22 H new ATOM 0 HA GLN A 8 8.648 -15.434 -4.505 1.00 53.15 H new ATOM 0 HB2 GLN A 8 8.568 -14.719 -2.198 1.00 11.15 H new ATOM 0 HB3 GLN A 8 6.817 -14.647 -2.214 1.00 11.15 H new ATOM 0 HG2 GLN A 8 8.127 -17.276 -2.830 1.00 51.54 H new ATOM 0 HG3 GLN A 8 8.143 -16.714 -1.170 1.00 51.54 H new ATOM 0 HE21 GLN A 8 5.757 -15.529 -0.743 1.00 70.43 H new ATOM 0 HE22 GLN A 8 4.429 -16.662 -1.015 1.00 70.43 H new ATOM 142 N ASN A 9 5.374 -15.334 -4.781 1.00 64.24 N ATOM 143 CA ASN A 9 4.220 -16.030 -5.338 1.00 31.53 C ATOM 144 C ASN A 9 4.309 -16.102 -6.859 1.00 50.01 C ATOM 145 O ASN A 9 3.742 -16.998 -7.483 1.00 63.01 O ATOM 146 CB ASN A 9 2.926 -15.327 -4.924 1.00 32.02 C ATOM 147 CG ASN A 9 2.382 -15.845 -3.607 1.00 33.34 C ATOM 148 OD1 ASN A 9 2.591 -15.241 -2.555 1.00 3.12 O ATOM 149 ND2 ASN A 9 1.679 -16.971 -3.659 1.00 11.22 N ATOM 0 H ASN A 9 5.175 -14.395 -4.437 1.00 64.24 H new ATOM 0 HA ASN A 9 4.216 -17.046 -4.944 1.00 31.53 H new ATOM 0 HB2 ASN A 9 3.108 -14.255 -4.842 1.00 32.02 H new ATOM 0 HB3 ASN A 9 2.176 -15.464 -5.703 1.00 32.02 H new ATOM 0 HD21 ASN A 9 1.288 -17.368 -2.805 1.00 11.22 H new ATOM 0 HD22 ASN A 9 1.530 -17.439 -4.553 1.00 11.22 H new ATOM 156 N GLY A 10 5.026 -15.151 -7.450 1.00 53.41 N ATOM 157 CA GLY A 10 5.177 -15.124 -8.893 1.00 54.02 C ATOM 158 C GLY A 10 6.300 -16.020 -9.375 1.00 60.23 C ATOM 159 O GLY A 10 6.229 -16.581 -10.468 1.00 54.14 O ATOM 0 H GLY A 10 5.505 -14.399 -6.955 1.00 53.41 H new ATOM 0 HA2 GLY A 10 4.242 -15.436 -9.359 1.00 54.02 H new ATOM 0 HA3 GLY A 10 5.369 -14.101 -9.216 1.00 54.02 H new ATOM 163 N GLN A 11 7.340 -16.154 -8.559 1.00 2.12 N ATOM 164 CA GLN A 11 8.484 -16.987 -8.910 1.00 44.41 C ATOM 165 C GLN A 11 8.246 -18.438 -8.506 1.00 50.24 C ATOM 166 O GLN A 11 8.620 -19.364 -9.227 1.00 3.03 O ATOM 167 CB GLN A 11 9.752 -16.459 -8.236 1.00 1.00 C ATOM 168 CG GLN A 11 9.686 -16.476 -6.717 1.00 54.44 C ATOM 169 CD GLN A 11 10.831 -15.718 -6.075 1.00 14.13 C ATOM 170 OE1 GLN A 11 11.845 -16.305 -5.699 1.00 23.35 O ATOM 171 NE2 GLN A 11 10.674 -14.406 -5.945 1.00 52.45 N ATOM 0 H GLN A 11 7.414 -15.697 -7.650 1.00 2.12 H new ATOM 0 HA GLN A 11 8.612 -16.947 -9.992 1.00 44.41 H new ATOM 0 HB2 GLN A 11 10.603 -17.058 -8.561 1.00 1.00 H new ATOM 0 HB3 GLN A 11 9.934 -15.438 -8.572 1.00 1.00 H new ATOM 0 HG2 GLN A 11 8.740 -16.041 -6.393 1.00 54.44 H new ATOM 0 HG3 GLN A 11 9.698 -17.509 -6.368 1.00 54.44 H new ATOM 0 HE21 GLN A 11 9.816 -13.960 -6.271 1.00 52.45 H new ATOM 0 HE22 GLN A 11 11.411 -13.844 -5.519 1.00 52.45 H new ATOM 180 N THR A 12 7.621 -18.630 -7.349 1.00 14.00 N ATOM 181 CA THR A 12 7.333 -19.968 -6.848 1.00 65.23 C ATOM 182 C THR A 12 6.621 -20.808 -7.902 1.00 32.30 C ATOM 183 O THR A 12 6.764 -22.031 -7.936 1.00 3.24 O ATOM 184 CB THR A 12 6.467 -19.918 -5.576 1.00 32.11 C ATOM 185 OG1 THR A 12 6.286 -21.239 -5.054 1.00 24.14 O ATOM 186 CG2 THR A 12 5.111 -19.294 -5.869 1.00 0.52 C ATOM 0 H THR A 12 7.304 -17.875 -6.741 1.00 14.00 H new ATOM 0 HA THR A 12 8.291 -20.428 -6.607 1.00 65.23 H new ATOM 0 HB THR A 12 6.981 -19.303 -4.837 1.00 32.11 H new ATOM 0 HG1 THR A 12 5.735 -21.198 -4.244 1.00 24.14 H new ATOM 0 HG21 THR A 12 4.517 -19.269 -4.956 1.00 0.52 H new ATOM 0 HG22 THR A 12 5.250 -18.278 -6.239 1.00 0.52 H new ATOM 0 HG23 THR A 12 4.593 -19.887 -6.623 1.00 0.52 H new ATOM 194 N ILE A 13 5.854 -20.145 -8.761 1.00 34.52 N ATOM 195 CA ILE A 13 5.120 -20.832 -9.817 1.00 23.22 C ATOM 196 C ILE A 13 5.933 -20.885 -11.106 1.00 24.12 C ATOM 197 O ILE A 13 5.753 -21.782 -11.930 1.00 52.41 O ATOM 198 CB ILE A 13 3.771 -20.147 -10.102 1.00 72.22 C ATOM 199 CG1 ILE A 13 2.946 -20.041 -8.818 1.00 4.34 C ATOM 200 CG2 ILE A 13 3.003 -20.914 -11.169 1.00 12.43 C ATOM 201 CD1 ILE A 13 2.671 -21.377 -8.164 1.00 54.31 C ATOM 0 H ILE A 13 5.725 -19.133 -8.747 1.00 34.52 H new ATOM 0 HA ILE A 13 4.935 -21.847 -9.464 1.00 23.22 H new ATOM 0 HB ILE A 13 3.963 -19.140 -10.472 1.00 72.22 H new ATOM 0 HG12 ILE A 13 3.472 -19.400 -8.110 1.00 4.34 H new ATOM 0 HG13 ILE A 13 1.997 -19.554 -9.045 1.00 4.34 H new ATOM 0 HG21 ILE A 13 2.051 -20.418 -11.360 1.00 12.43 H new ATOM 0 HG22 ILE A 13 3.588 -20.943 -12.088 1.00 12.43 H new ATOM 0 HG23 ILE A 13 2.819 -21.931 -10.824 1.00 12.43 H new ATOM 0 HD11 ILE A 13 2.082 -21.225 -7.260 1.00 54.31 H new ATOM 0 HD12 ILE A 13 2.118 -22.013 -8.855 1.00 54.31 H new ATOM 0 HD13 ILE A 13 3.615 -21.857 -7.906 1.00 54.31 H new ATOM 213 N PHE A 14 6.831 -19.919 -11.273 1.00 20.53 N ATOM 214 CA PHE A 14 7.674 -19.856 -12.461 1.00 54.02 C ATOM 215 C PHE A 14 8.782 -20.903 -12.399 1.00 10.23 C ATOM 216 O PHE A 14 8.902 -21.749 -13.285 1.00 1.13 O ATOM 217 CB PHE A 14 8.283 -18.460 -12.606 1.00 53.14 C ATOM 218 CG PHE A 14 8.934 -18.226 -13.939 1.00 41.25 C ATOM 219 CD1 PHE A 14 10.283 -18.483 -14.121 1.00 4.02 C ATOM 220 CD2 PHE A 14 8.197 -17.748 -15.011 1.00 50.01 C ATOM 221 CE1 PHE A 14 10.886 -18.269 -15.346 1.00 52.03 C ATOM 222 CE2 PHE A 14 8.794 -17.532 -16.239 1.00 32.51 C ATOM 223 CZ PHE A 14 10.140 -17.792 -16.406 1.00 60.14 C ATOM 0 H PHE A 14 6.993 -19.169 -10.601 1.00 20.53 H new ATOM 0 HA PHE A 14 7.050 -20.065 -13.330 1.00 54.02 H new ATOM 0 HB2 PHE A 14 7.502 -17.714 -12.456 1.00 53.14 H new ATOM 0 HB3 PHE A 14 9.022 -18.311 -11.819 1.00 53.14 H new ATOM 0 HD1 PHE A 14 10.871 -18.855 -13.295 1.00 4.02 H new ATOM 0 HD2 PHE A 14 7.144 -17.542 -14.886 1.00 50.01 H new ATOM 0 HE1 PHE A 14 11.939 -18.474 -15.474 1.00 52.03 H new ATOM 0 HE2 PHE A 14 8.208 -17.160 -17.067 1.00 32.51 H new ATOM 0 HZ PHE A 14 10.609 -17.623 -17.364 1.00 60.14 H new ATOM 233 N SER A 15 9.590 -20.838 -11.345 1.00 62.14 N ATOM 234 CA SER A 15 10.692 -21.777 -11.168 1.00 52.14 C ATOM 235 C SER A 15 10.190 -23.217 -11.212 1.00 25.25 C ATOM 236 O SER A 15 10.785 -24.074 -11.865 1.00 3.30 O ATOM 237 CB SER A 15 11.406 -21.513 -9.842 1.00 24.14 C ATOM 238 OG SER A 15 10.486 -21.133 -8.834 1.00 10.25 O ATOM 0 H SER A 15 9.502 -20.145 -10.601 1.00 62.14 H new ATOM 0 HA SER A 15 11.397 -21.632 -11.987 1.00 52.14 H new ATOM 0 HB2 SER A 15 11.943 -22.409 -9.530 1.00 24.14 H new ATOM 0 HB3 SER A 15 12.149 -20.727 -9.976 1.00 24.14 H new ATOM 0 HG SER A 15 10.141 -20.236 -9.027 1.00 10.25 H new ATOM 244 N ALA A 16 9.092 -23.476 -10.510 1.00 12.21 N ATOM 245 CA ALA A 16 8.508 -24.811 -10.469 1.00 2.11 C ATOM 246 C ALA A 16 8.214 -25.325 -11.874 1.00 64.11 C ATOM 247 O ALA A 16 8.171 -26.532 -12.108 1.00 22.25 O ATOM 248 CB ALA A 16 7.239 -24.806 -9.630 1.00 73.43 C ATOM 0 H ALA A 16 8.589 -22.779 -9.962 1.00 12.21 H new ATOM 0 HA ALA A 16 9.232 -25.484 -10.009 1.00 2.11 H new ATOM 0 HB1 ALA A 16 6.813 -25.809 -9.608 1.00 73.43 H new ATOM 0 HB2 ALA A 16 7.476 -24.490 -8.614 1.00 73.43 H new ATOM 0 HB3 ALA A 16 6.517 -24.115 -10.066 1.00 73.43 H new ATOM 254 N GLY A 17 8.012 -24.400 -12.808 1.00 22.13 N ATOM 255 CA GLY A 17 7.724 -24.780 -14.178 1.00 61.13 C ATOM 256 C GLY A 17 8.788 -25.687 -14.765 1.00 2.54 C ATOM 257 O GLY A 17 8.526 -26.432 -15.708 1.00 33.33 O ATOM 0 H GLY A 17 8.043 -23.394 -12.640 1.00 22.13 H new ATOM 0 HA2 GLY A 17 6.759 -25.285 -14.216 1.00 61.13 H new ATOM 0 HA3 GLY A 17 7.638 -23.882 -14.790 1.00 61.13 H new ATOM 261 N GLN A 18 9.992 -25.621 -14.206 1.00 45.01 N ATOM 262 CA GLN A 18 11.100 -26.441 -14.682 1.00 3.02 C ATOM 263 C GLN A 18 11.081 -27.817 -14.024 1.00 3.44 C ATOM 264 O GLN A 18 11.108 -28.843 -14.704 1.00 15.34 O ATOM 265 CB GLN A 18 12.434 -25.747 -14.401 1.00 10.51 C ATOM 266 CG GLN A 18 12.469 -24.293 -14.845 1.00 74.23 C ATOM 267 CD GLN A 18 13.881 -23.764 -15.000 1.00 53.23 C ATOM 268 OE1 GLN A 18 14.854 -24.497 -14.824 1.00 31.32 O ATOM 269 NE2 GLN A 18 14.000 -22.484 -15.332 1.00 41.43 N ATOM 0 H GLN A 18 10.225 -25.009 -13.424 1.00 45.01 H new ATOM 0 HA GLN A 18 10.986 -26.571 -15.758 1.00 3.02 H new ATOM 0 HB2 GLN A 18 12.642 -25.797 -13.332 1.00 10.51 H new ATOM 0 HB3 GLN A 18 13.231 -26.292 -14.907 1.00 10.51 H new ATOM 0 HG2 GLN A 18 11.942 -24.194 -15.794 1.00 74.23 H new ATOM 0 HG3 GLN A 18 11.934 -23.682 -14.118 1.00 74.23 H new ATOM 0 HE21 GLN A 18 13.166 -21.913 -15.468 1.00 41.43 H new ATOM 0 HE22 GLN A 18 14.925 -22.072 -15.451 1.00 41.43 H new ATOM 278 N LYS A 19 11.036 -27.831 -12.696 1.00 32.12 N ATOM 279 CA LYS A 19 11.012 -29.080 -11.944 1.00 63.21 C ATOM 280 C LYS A 19 9.762 -29.890 -12.273 1.00 44.04 C ATOM 281 O LYS A 19 9.774 -31.120 -12.214 1.00 72.32 O ATOM 282 CB LYS A 19 11.068 -28.796 -10.441 1.00 74.13 C ATOM 283 CG LYS A 19 9.754 -28.292 -9.869 1.00 30.42 C ATOM 284 CD LYS A 19 9.886 -27.939 -8.397 1.00 21.31 C ATOM 285 CE LYS A 19 8.533 -27.630 -7.774 1.00 43.23 C ATOM 286 NZ LYS A 19 8.669 -26.856 -6.509 1.00 31.41 N ATOM 0 H LYS A 19 11.015 -26.991 -12.118 1.00 32.12 H new ATOM 0 HA LYS A 19 11.887 -29.664 -12.230 1.00 63.21 H new ATOM 0 HB2 LYS A 19 11.357 -29.708 -9.918 1.00 74.13 H new ATOM 0 HB3 LYS A 19 11.846 -28.057 -10.248 1.00 74.13 H new ATOM 0 HG2 LYS A 19 9.426 -27.415 -10.427 1.00 30.42 H new ATOM 0 HG3 LYS A 19 8.985 -29.055 -9.994 1.00 30.42 H new ATOM 0 HD2 LYS A 19 10.353 -28.767 -7.864 1.00 21.31 H new ATOM 0 HD3 LYS A 19 10.544 -27.077 -8.286 1.00 21.31 H new ATOM 0 HE2 LYS A 19 7.928 -27.065 -8.482 1.00 43.23 H new ATOM 0 HE3 LYS A 19 8.004 -28.562 -7.575 1.00 43.23 H new ATOM 0 HZ1 LYS A 19 7.725 -26.665 -6.116 1.00 31.41 H new ATOM 0 HZ2 LYS A 19 9.225 -27.406 -5.824 1.00 31.41 H new ATOM 0 HZ3 LYS A 19 9.151 -25.955 -6.703 1.00 31.41 H new ATOM 300 N LEU A 20 8.686 -29.193 -12.622 1.00 24.13 N ATOM 301 CA LEU A 20 7.428 -29.848 -12.963 1.00 1.25 C ATOM 302 C LEU A 20 7.618 -30.823 -14.120 1.00 54.10 C ATOM 303 O LEU A 20 6.839 -31.760 -14.290 1.00 14.13 O ATOM 304 CB LEU A 20 6.370 -28.805 -13.327 1.00 42.13 C ATOM 305 CG LEU A 20 5.250 -28.600 -12.307 1.00 1.31 C ATOM 306 CD1 LEU A 20 4.346 -29.822 -12.254 1.00 2.45 C ATOM 307 CD2 LEU A 20 5.829 -28.302 -10.932 1.00 24.04 C ATOM 0 H LEU A 20 8.660 -28.175 -12.676 1.00 24.13 H new ATOM 0 HA LEU A 20 7.091 -30.409 -12.092 1.00 1.25 H new ATOM 0 HB2 LEU A 20 6.870 -27.849 -13.484 1.00 42.13 H new ATOM 0 HB3 LEU A 20 5.920 -29.090 -14.278 1.00 42.13 H new ATOM 0 HG LEU A 20 4.651 -27.744 -12.620 1.00 1.31 H new ATOM 0 HD11 LEU A 20 3.555 -29.658 -11.523 1.00 2.45 H new ATOM 0 HD12 LEU A 20 3.903 -29.990 -13.236 1.00 2.45 H new ATOM 0 HD13 LEU A 20 4.931 -30.695 -11.966 1.00 2.45 H new ATOM 0 HD21 LEU A 20 5.017 -28.159 -10.219 1.00 24.04 H new ATOM 0 HD22 LEU A 20 6.452 -29.137 -10.611 1.00 24.04 H new ATOM 0 HD23 LEU A 20 6.433 -27.396 -10.980 1.00 24.04 H new