USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 134 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 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.466 K(o=-0.47,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 34 N PHE A 3 23.230 -0.097 1.963 1.00 0.00 N ATOM 35 CA PHE A 3 22.016 -0.707 2.480 1.00 0.00 C ATOM 36 C PHE A 3 20.998 0.361 2.861 1.00 0.00 C ATOM 37 O PHE A 3 19.793 0.164 2.713 1.00 0.00 O ATOM 38 CB PHE A 3 22.335 -1.583 3.690 1.00 0.00 C ATOM 39 CG PHE A 3 21.299 -2.636 3.943 1.00 0.00 C ATOM 40 CD1 PHE A 3 20.615 -2.685 5.145 1.00 0.00 C ATOM 41 CD2 PHE A 3 21.008 -3.575 2.970 1.00 0.00 C ATOM 42 CE1 PHE A 3 19.656 -3.654 5.373 1.00 0.00 C ATOM 43 CE2 PHE A 3 20.051 -4.548 3.189 1.00 0.00 C ATOM 44 CZ PHE A 3 19.374 -4.587 4.393 1.00 0.00 C ATOM 0 HA PHE A 3 21.587 -1.331 1.696 1.00 0.00 H new ATOM 0 HB2 PHE A 3 23.302 -2.062 3.539 1.00 0.00 H new ATOM 0 HB3 PHE A 3 22.426 -0.952 4.574 1.00 0.00 H new ATOM 0 HD1 PHE A 3 20.833 -1.958 5.913 1.00 0.00 H new ATOM 0 HD2 PHE A 3 21.535 -3.548 2.028 1.00 0.00 H new ATOM 0 HE1 PHE A 3 19.128 -3.682 6.315 1.00 0.00 H new ATOM 0 HE2 PHE A 3 19.833 -5.276 2.421 1.00 0.00 H new ATOM 0 HZ PHE A 3 18.625 -5.346 4.568 1.00 0.00 H new ATOM 54 N ALA A 4 21.492 1.493 3.354 1.00 0.00 N ATOM 55 CA ALA A 4 20.624 2.596 3.749 1.00 0.00 C ATOM 56 C ALA A 4 19.985 3.240 2.525 1.00 0.00 C ATOM 57 O ALA A 4 18.805 3.591 2.539 1.00 0.00 O ATOM 58 CB ALA A 4 21.408 3.629 4.545 1.00 0.00 C ATOM 0 H ALA A 4 22.487 1.670 3.489 1.00 0.00 H new ATOM 0 HA ALA A 4 19.830 2.200 4.382 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.746 4.446 4.832 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.819 3.163 5.440 1.00 0.00 H new ATOM 0 HB3 ALA A 4 22.221 4.019 3.933 1.00 0.00 H new ATOM 64 N GLU A 5 20.776 3.392 1.466 1.00 0.00 N ATOM 65 CA GLU A 5 20.293 3.990 0.227 1.00 0.00 C ATOM 66 C GLU A 5 19.318 3.057 -0.485 1.00 0.00 C ATOM 67 O GLU A 5 18.382 3.510 -1.143 1.00 0.00 O ATOM 68 CB GLU A 5 21.467 4.321 -0.696 1.00 0.00 C ATOM 69 CG GLU A 5 22.358 5.433 -0.169 1.00 0.00 C ATOM 70 CD GLU A 5 21.629 6.757 -0.049 1.00 0.00 C ATOM 71 OE1 GLU A 5 21.622 7.523 -1.036 1.00 0.00 O ATOM 72 OE2 GLU A 5 21.062 7.027 1.030 1.00 0.00 O ATOM 0 H GLU A 5 21.756 3.108 1.442 1.00 0.00 H new ATOM 0 HA GLU A 5 19.767 4.911 0.479 1.00 0.00 H new ATOM 0 HB2 GLU A 5 22.068 3.423 -0.842 1.00 0.00 H new ATOM 0 HB3 GLU A 5 21.080 4.609 -1.674 1.00 0.00 H new ATOM 0 HG2 GLU A 5 22.749 5.148 0.808 1.00 0.00 H new ATOM 0 HG3 GLU A 5 23.214 5.553 -0.833 1.00 0.00 H new ATOM 79 N LEU A 6 19.543 1.753 -0.350 1.00 0.00 N ATOM 80 CA LEU A 6 18.680 0.761 -0.981 1.00 0.00 C ATOM 81 C LEU A 6 17.531 0.385 -0.054 1.00 0.00 C ATOM 82 O LEU A 6 16.553 -0.222 -0.479 1.00 0.00 O ATOM 83 CB LEU A 6 19.486 -0.491 -1.344 1.00 0.00 C ATOM 84 CG LEU A 6 18.801 -1.455 -2.316 1.00 0.00 C ATOM 85 CD1 LEU A 6 19.814 -2.040 -3.286 1.00 0.00 C ATOM 86 CD2 LEU A 6 18.095 -2.571 -1.557 1.00 0.00 C ATOM 0 H LEU A 6 20.314 1.360 0.190 1.00 0.00 H new ATOM 0 HA LEU A 6 18.268 1.195 -1.892 1.00 0.00 H new ATOM 0 HB2 LEU A 6 20.435 -0.178 -1.778 1.00 0.00 H new ATOM 0 HB3 LEU A 6 19.718 -1.031 -0.426 1.00 0.00 H new ATOM 0 HG LEU A 6 18.056 -0.896 -2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 6 19.310 -2.723 -3.970 1.00 0.00 H new ATOM 0 HD12 LEU A 6 20.280 -1.235 -3.855 1.00 0.00 H new ATOM 0 HD13 LEU A 6 20.579 -2.582 -2.730 1.00 0.00 H new ATOM 0 HD21 LEU A 6 17.614 -3.245 -2.266 1.00 0.00 H new ATOM 0 HD22 LEU A 6 18.823 -3.125 -0.965 1.00 0.00 H new ATOM 0 HD23 LEU A 6 17.342 -2.142 -0.897 1.00 0.00 H new ATOM 98 N GLY A 7 17.649 0.770 1.212 1.00 0.00 N ATOM 99 CA GLY A 7 16.614 0.460 2.179 1.00 0.00 C ATOM 100 C GLY A 7 15.333 1.223 1.919 1.00 0.00 C ATOM 101 O GLY A 7 14.247 0.648 1.942 1.00 0.00 O ATOM 0 H GLY A 7 18.443 1.291 1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.407 -0.610 2.155 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.975 0.693 3.181 1.00 0.00 H new ATOM 105 N MET A 8 15.460 2.521 1.669 1.00 0.00 N ATOM 106 CA MET A 8 14.302 3.364 1.404 1.00 0.00 C ATOM 107 C MET A 8 13.707 3.057 0.034 1.00 0.00 C ATOM 108 O MET A 8 12.491 2.968 -0.116 1.00 0.00 O ATOM 109 CB MET A 8 14.690 4.841 1.487 1.00 0.00 C ATOM 110 CG MET A 8 15.228 5.253 2.848 1.00 0.00 C ATOM 111 SD MET A 8 14.024 5.020 4.171 1.00 0.00 S ATOM 112 CE MET A 8 14.975 5.554 5.592 1.00 0.00 C ATOM 0 H MET A 8 16.354 3.012 1.644 1.00 0.00 H new ATOM 0 HA MET A 8 13.548 3.151 2.162 1.00 0.00 H new ATOM 0 HB2 MET A 8 15.443 5.053 0.728 1.00 0.00 H new ATOM 0 HB3 MET A 8 13.818 5.451 1.250 1.00 0.00 H new ATOM 0 HG2 MET A 8 16.124 4.673 3.071 1.00 0.00 H new ATOM 0 HG3 MET A 8 15.527 6.301 2.814 1.00 0.00 H new ATOM 0 HE1 MET A 8 14.365 5.468 6.491 1.00 0.00 H new ATOM 0 HE2 MET A 8 15.861 4.927 5.693 1.00 0.00 H new ATOM 0 HE3 MET A 8 15.279 6.592 5.457 1.00 0.00 H new ATOM 122 N ALA A 9 14.572 2.895 -0.962 1.00 0.00 N ATOM 123 CA ALA A 9 14.127 2.595 -2.319 1.00 0.00 C ATOM 124 C ALA A 9 13.395 1.258 -2.375 1.00 0.00 C ATOM 125 O ALA A 9 12.338 1.141 -2.994 1.00 0.00 O ATOM 126 CB ALA A 9 15.313 2.591 -3.272 1.00 0.00 C ATOM 0 H ALA A 9 15.584 2.966 -0.856 1.00 0.00 H new ATOM 0 HA ALA A 9 13.429 3.373 -2.627 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.968 2.366 -4.281 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.791 3.570 -3.262 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.031 1.834 -2.957 1.00 0.00 H new ATOM 132 N PHE A 10 13.969 0.252 -1.723 1.00 0.00 N ATOM 133 CA PHE A 10 13.382 -1.083 -1.693 1.00 0.00 C ATOM 134 C PHE A 10 12.096 -1.104 -0.870 1.00 0.00 C ATOM 135 O PHE A 10 11.085 -1.653 -1.306 1.00 0.00 O ATOM 136 CB PHE A 10 14.399 -2.086 -1.137 1.00 0.00 C ATOM 137 CG PHE A 10 13.817 -3.416 -0.740 1.00 0.00 C ATOM 138 CD1 PHE A 10 14.135 -3.975 0.486 1.00 0.00 C ATOM 139 CD2 PHE A 10 12.959 -4.104 -1.586 1.00 0.00 C ATOM 140 CE1 PHE A 10 13.609 -5.196 0.864 1.00 0.00 C ATOM 141 CE2 PHE A 10 12.431 -5.325 -1.213 1.00 0.00 C ATOM 142 CZ PHE A 10 12.756 -5.872 0.013 1.00 0.00 C ATOM 0 H PHE A 10 14.844 0.337 -1.206 1.00 0.00 H new ATOM 0 HA PHE A 10 13.123 -1.369 -2.712 1.00 0.00 H new ATOM 0 HB2 PHE A 10 15.172 -2.252 -1.887 1.00 0.00 H new ATOM 0 HB3 PHE A 10 14.887 -1.644 -0.268 1.00 0.00 H new ATOM 0 HD1 PHE A 10 14.802 -3.451 1.155 1.00 0.00 H new ATOM 0 HD2 PHE A 10 12.701 -3.681 -2.546 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.864 -5.621 1.823 1.00 0.00 H new ATOM 0 HE2 PHE A 10 11.764 -5.852 -1.880 1.00 0.00 H new ATOM 0 HZ PHE A 10 12.344 -6.826 0.306 1.00 0.00 H new ATOM 152 N TRP A 11 12.134 -0.508 0.320 1.00 0.00 N ATOM 153 CA TRP A 11 10.959 -0.473 1.184 1.00 0.00 C ATOM 154 C TRP A 11 9.810 0.281 0.524 1.00 0.00 C ATOM 155 O TRP A 11 8.658 -0.145 0.595 1.00 0.00 O ATOM 156 CB TRP A 11 11.295 0.163 2.534 1.00 0.00 C ATOM 157 CG TRP A 11 11.679 -0.839 3.580 1.00 0.00 C ATOM 158 CD1 TRP A 11 12.908 -1.004 4.151 1.00 0.00 C ATOM 159 CD2 TRP A 11 10.825 -1.822 4.176 1.00 0.00 C ATOM 160 NE1 TRP A 11 12.870 -2.025 5.069 1.00 0.00 N ATOM 161 CE2 TRP A 11 11.602 -2.545 5.102 1.00 0.00 C ATOM 162 CE3 TRP A 11 9.478 -2.161 4.019 1.00 0.00 C ATOM 163 CZ2 TRP A 11 11.077 -3.584 5.865 1.00 0.00 C ATOM 164 CZ3 TRP A 11 8.958 -3.193 4.777 1.00 0.00 C ATOM 165 CH2 TRP A 11 9.756 -3.894 5.690 1.00 0.00 C ATOM 0 H TRP A 11 12.959 -0.047 0.704 1.00 0.00 H new ATOM 0 HA TRP A 11 10.644 -1.503 1.350 1.00 0.00 H new ATOM 0 HB2 TRP A 11 12.113 0.871 2.401 1.00 0.00 H new ATOM 0 HB3 TRP A 11 10.434 0.732 2.884 1.00 0.00 H new ATOM 0 HD1 TRP A 11 13.783 -0.417 3.915 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.657 -2.344 5.634 1.00 0.00 H new ATOM 0 HE3 TRP A 11 8.855 -1.626 3.318 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 11.690 -4.126 6.570 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.919 -3.464 4.663 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.320 -4.696 6.268 1.00 0.00 H new ATOM 176 N HIS A 12 10.127 1.399 -0.118 1.00 0.00 N ATOM 177 CA HIS A 12 9.115 2.205 -0.792 1.00 0.00 C ATOM 178 C HIS A 12 8.544 1.465 -1.997 1.00 0.00 C ATOM 179 O HIS A 12 7.340 1.512 -2.252 1.00 0.00 O ATOM 180 CB HIS A 12 9.705 3.545 -1.236 1.00 0.00 C ATOM 181 CG HIS A 12 9.948 4.495 -0.105 1.00 0.00 C ATOM 182 ND1 HIS A 12 10.266 4.098 1.174 1.00 0.00 N ATOM 183 CD2 HIS A 12 9.914 5.852 -0.079 1.00 0.00 C ATOM 184 CE1 HIS A 12 10.411 5.200 1.923 1.00 0.00 C ATOM 185 NE2 HIS A 12 10.208 6.291 1.209 1.00 0.00 N ATOM 0 H HIS A 12 11.075 1.768 -0.186 1.00 0.00 H new ATOM 0 HA HIS A 12 8.308 2.390 -0.084 1.00 0.00 H new ATOM 0 HB2 HIS A 12 10.645 3.364 -1.756 1.00 0.00 H new ATOM 0 HB3 HIS A 12 9.029 4.011 -1.953 1.00 0.00 H new ATOM 0 HD2 HIS A 12 9.694 6.489 -0.923 1.00 0.00 H new ATOM 0 HE1 HIS A 12 10.661 5.196 2.974 1.00 0.00 H new ATOM 0 HE2 HIS A 12 10.256 7.257 1.534 1.00 0.00 H new ATOM 193 N ASP A 13 9.414 0.783 -2.734 1.00 0.00 N ATOM 194 CA ASP A 13 8.994 0.040 -3.915 1.00 0.00 C ATOM 195 C ASP A 13 8.071 -1.116 -3.539 1.00 0.00 C ATOM 196 O ASP A 13 7.065 -1.354 -4.205 1.00 0.00 O ATOM 197 CB ASP A 13 10.214 -0.493 -4.668 1.00 0.00 C ATOM 198 CG ASP A 13 9.831 -1.302 -5.892 1.00 0.00 C ATOM 199 OD1 ASP A 13 9.637 -2.528 -5.756 1.00 0.00 O ATOM 200 OD2 ASP A 13 9.723 -0.709 -6.985 1.00 0.00 O ATOM 0 H ASP A 13 10.413 0.730 -2.534 1.00 0.00 H new ATOM 0 HA ASP A 13 8.443 0.723 -4.562 1.00 0.00 H new ATOM 0 HB2 ASP A 13 10.844 0.343 -4.971 1.00 0.00 H new ATOM 0 HB3 ASP A 13 10.809 -1.113 -3.998 1.00 0.00 H new ATOM 205 N LEU A 14 8.422 -1.837 -2.477 1.00 0.00 N ATOM 206 CA LEU A 14 7.610 -2.961 -2.019 1.00 0.00 C ATOM 207 C LEU A 14 6.341 -2.475 -1.329 1.00 0.00 C ATOM 208 O LEU A 14 5.312 -3.144 -1.365 1.00 0.00 O ATOM 209 CB LEU A 14 8.416 -3.874 -1.087 1.00 0.00 C ATOM 210 CG LEU A 14 8.573 -3.393 0.355 1.00 0.00 C ATOM 211 CD1 LEU A 14 7.412 -3.880 1.206 1.00 0.00 C ATOM 212 CD2 LEU A 14 9.896 -3.876 0.929 1.00 0.00 C ATOM 0 H LEU A 14 9.259 -1.664 -1.920 1.00 0.00 H new ATOM 0 HA LEU A 14 7.318 -3.540 -2.895 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.940 -4.855 -1.072 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.410 -4.009 -1.514 1.00 0.00 H new ATOM 0 HG LEU A 14 8.569 -2.303 0.362 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.539 -3.529 2.230 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.477 -3.491 0.803 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.386 -4.970 1.197 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.996 -3.527 1.957 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.924 -4.966 0.912 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.718 -3.482 0.331 1.00 0.00 H new ATOM 224 N ALA A 15 6.426 -1.311 -0.696 1.00 0.00 N ATOM 225 CA ALA A 15 5.288 -0.736 0.012 1.00 0.00 C ATOM 226 C ALA A 15 4.210 -0.248 -0.950 1.00 0.00 C ATOM 227 O ALA A 15 3.022 -0.331 -0.648 1.00 0.00 O ATOM 228 CB ALA A 15 5.745 0.399 0.914 1.00 0.00 C ATOM 0 H ALA A 15 7.274 -0.745 -0.658 1.00 0.00 H new ATOM 0 HA ALA A 15 4.850 -1.524 0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.885 0.818 1.436 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.461 0.019 1.642 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.217 1.175 0.312 1.00 0.00 H new ATOM 234 N ALA A 16 4.629 0.269 -2.103 1.00 0.00 N ATOM 235 CA ALA A 16 3.692 0.782 -3.100 1.00 0.00 C ATOM 236 C ALA A 16 2.547 -0.206 -3.369 1.00 0.00 C ATOM 237 O ALA A 16 1.378 0.162 -3.254 1.00 0.00 O ATOM 238 CB ALA A 16 4.427 1.138 -4.388 1.00 0.00 C ATOM 0 H ALA A 16 5.611 0.344 -2.370 1.00 0.00 H new ATOM 0 HA ALA A 16 3.241 1.689 -2.698 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.715 1.518 -5.120 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.177 1.902 -4.180 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.916 0.249 -4.786 1.00 0.00 H new ATOM 244 N PRO A 17 2.854 -1.472 -3.730 1.00 0.00 N ATOM 245 CA PRO A 17 1.821 -2.483 -3.996 1.00 0.00 C ATOM 246 C PRO A 17 1.134 -2.967 -2.722 1.00 0.00 C ATOM 247 O PRO A 17 -0.010 -3.422 -2.757 1.00 0.00 O ATOM 248 CB PRO A 17 2.606 -3.627 -4.639 1.00 0.00 C ATOM 249 CG PRO A 17 3.988 -3.489 -4.108 1.00 0.00 C ATOM 250 CD PRO A 17 4.215 -2.015 -3.923 1.00 0.00 C ATOM 0 HA PRO A 17 1.019 -2.088 -4.619 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.178 -4.595 -4.379 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.591 -3.554 -5.726 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.098 -4.022 -3.164 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.716 -3.912 -4.800 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.852 -1.813 -3.062 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.703 -1.573 -4.792 1.00 0.00 H new ATOM 258 N VAL A 18 1.838 -2.865 -1.598 1.00 0.00 N ATOM 259 CA VAL A 18 1.302 -3.299 -0.311 1.00 0.00 C ATOM 260 C VAL A 18 0.176 -2.381 0.157 1.00 0.00 C ATOM 261 O VAL A 18 -0.894 -2.843 0.553 1.00 0.00 O ATOM 262 CB VAL A 18 2.408 -3.343 0.766 1.00 0.00 C ATOM 263 CG1 VAL A 18 1.812 -3.555 2.152 1.00 0.00 C ATOM 264 CG2 VAL A 18 3.422 -4.433 0.446 1.00 0.00 C ATOM 0 H VAL A 18 2.783 -2.485 -1.552 1.00 0.00 H new ATOM 0 HA VAL A 18 0.903 -4.303 -0.452 1.00 0.00 H new ATOM 0 HB VAL A 18 2.922 -2.382 0.763 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.612 -3.582 2.892 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.131 -2.736 2.384 1.00 0.00 H new ATOM 0 HG13 VAL A 18 1.266 -4.498 2.173 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.194 -4.449 1.216 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.920 -5.400 0.416 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.880 -4.231 -0.523 1.00 0.00 H new ATOM 274 N ILE A 19 0.427 -1.079 0.102 1.00 0.00 N ATOM 275 CA ILE A 19 -0.551 -0.085 0.524 1.00 0.00 C ATOM 276 C ILE A 19 -1.730 -0.023 -0.443 1.00 0.00 C ATOM 277 O ILE A 19 -2.883 0.077 -0.023 1.00 0.00 O ATOM 278 CB ILE A 19 0.095 1.310 0.627 1.00 0.00 C ATOM 279 CG1 ILE A 19 1.347 1.246 1.504 1.00 0.00 C ATOM 280 CG2 ILE A 19 -0.899 2.317 1.188 1.00 0.00 C ATOM 281 CD1 ILE A 19 2.309 2.391 1.273 1.00 0.00 C ATOM 0 H ILE A 19 1.306 -0.685 -0.233 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.916 -0.387 1.506 1.00 0.00 H new ATOM 0 HB ILE A 19 0.385 1.636 -0.372 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.046 1.241 2.552 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.864 0.305 1.316 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.426 3.297 1.254 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.767 2.376 0.531 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.217 2.000 2.181 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.172 2.279 1.929 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.639 2.385 0.234 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.809 3.335 1.489 1.00 0.00 H new ATOM 293 N ALA A 20 -1.433 -0.085 -1.737 1.00 0.00 N ATOM 294 CA ALA A 20 -2.467 -0.034 -2.765 1.00 0.00 C ATOM 295 C ALA A 20 -3.399 -1.238 -2.671 1.00 0.00 C ATOM 296 O ALA A 20 -4.611 -1.111 -2.844 1.00 0.00 O ATOM 297 CB ALA A 20 -1.832 0.039 -4.146 1.00 0.00 C ATOM 0 H ALA A 20 -0.483 -0.171 -2.099 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.063 0.864 -2.602 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.614 0.077 -4.904 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.215 0.935 -4.216 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.211 -0.842 -4.308 1.00 0.00 H new ATOM 303 N GLY A 21 -2.825 -2.406 -2.398 1.00 0.00 N ATOM 304 CA GLY A 21 -3.620 -3.616 -2.285 1.00 0.00 C ATOM 305 C GLY A 21 -4.621 -3.544 -1.148 1.00 0.00 C ATOM 306 O GLY A 21 -5.787 -3.904 -1.314 1.00 0.00 O ATOM 0 H GLY A 21 -1.824 -2.536 -2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.150 -3.789 -3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.959 -4.469 -2.131 1.00 0.00 H new