USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=2 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 Set 1.1: A 17 TYR OH : rot 165:sc= -2.19! USER MOD Set 1.2: A 18 HIS : no HE2:sc= -18.3! C(o=-20!,f=-15!) USER MOD Single : A 16 ASN : amide:sc=-0.00543 X(o=-0.0054,f=-0.099) USER MOD Single : A 21 ASN : amide:sc= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 16 -11.888 0.572 5.829 1.00 0.00 N ATOM 2 CA ASN A 16 -10.752 0.179 4.943 1.00 0.00 C ATOM 3 C ASN A 16 -11.198 0.143 3.480 1.00 0.00 C ATOM 4 O ASN A 16 -12.298 0.537 3.141 1.00 0.00 O ATOM 5 CB ASN A 16 -10.320 -1.211 5.430 1.00 0.00 C ATOM 6 CG ASN A 16 -11.424 -2.238 5.146 1.00 0.00 C ATOM 7 OD1 ASN A 16 -11.440 -2.858 4.101 1.00 0.00 O ATOM 8 ND2 ASN A 16 -12.355 -2.445 6.039 1.00 0.00 N ATOM 0 HA ASN A 16 -9.928 0.891 4.992 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.398 -1.509 4.930 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.108 -1.180 6.499 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -13.093 -3.126 5.858 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -12.344 -1.926 6.917 1.00 0.00 H new ATOM 15 N TYR A 17 -10.315 -0.287 2.613 1.00 0.00 N ATOM 16 CA TYR A 17 -10.608 -0.314 1.147 1.00 0.00 C ATOM 17 C TYR A 17 -9.335 -0.812 0.439 1.00 0.00 C ATOM 18 O TYR A 17 -8.318 -1.056 1.088 1.00 0.00 O ATOM 19 CB TYR A 17 -10.931 1.187 0.876 1.00 0.00 C ATOM 20 CG TYR A 17 -10.677 1.659 -0.544 1.00 0.00 C ATOM 21 CD1 TYR A 17 -11.290 1.045 -1.639 1.00 0.00 C ATOM 22 CD2 TYR A 17 -9.848 2.771 -0.750 1.00 0.00 C ATOM 23 CE1 TYR A 17 -11.074 1.540 -2.925 1.00 0.00 C ATOM 24 CE2 TYR A 17 -9.620 3.256 -2.033 1.00 0.00 C ATOM 25 CZ TYR A 17 -10.239 2.644 -3.125 1.00 0.00 C ATOM 26 OH TYR A 17 -10.058 3.146 -4.397 1.00 0.00 O ATOM 0 H TYR A 17 -9.387 -0.627 2.865 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.414 -0.963 0.805 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.978 1.366 1.119 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.337 1.798 1.556 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -11.930 0.188 -1.490 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.382 3.255 0.096 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -11.554 1.069 -3.770 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -8.967 4.103 -2.184 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.655 4.037 -4.343 1.00 0.00 H new ATOM 36 N HIS A 18 -9.333 -0.969 -0.863 1.00 0.00 N ATOM 37 CA HIS A 18 -8.069 -1.404 -1.517 1.00 0.00 C ATOM 38 C HIS A 18 -6.952 -0.524 -0.977 1.00 0.00 C ATOM 39 O HIS A 18 -5.833 -0.938 -0.897 1.00 0.00 O ATOM 40 CB HIS A 18 -8.273 -1.237 -3.027 1.00 0.00 C ATOM 41 CG HIS A 18 -7.715 0.083 -3.494 1.00 0.00 C ATOM 42 ND1 HIS A 18 -8.434 0.956 -4.307 1.00 0.00 N ATOM 43 CD2 HIS A 18 -6.530 0.720 -3.218 1.00 0.00 C ATOM 44 CE1 HIS A 18 -7.683 2.065 -4.475 1.00 0.00 C ATOM 45 NE2 HIS A 18 -6.537 1.946 -3.840 1.00 0.00 N ATOM 0 H HIS A 18 -10.129 -0.819 -1.482 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.806 -2.442 -1.315 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.784 -2.053 -3.558 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.335 -1.294 -3.265 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -9.359 0.788 -4.703 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -5.727 0.324 -2.614 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.981 2.929 -5.050 1.00 0.00 H new ATOM 53 N LEU A 19 -7.292 0.678 -0.554 1.00 0.00 N ATOM 54 CA LEU A 19 -6.302 1.598 0.066 1.00 0.00 C ATOM 55 C LEU A 19 -5.435 0.787 1.017 1.00 0.00 C ATOM 56 O LEU A 19 -4.231 0.891 1.047 1.00 0.00 O ATOM 57 CB LEU A 19 -7.182 2.526 0.886 1.00 0.00 C ATOM 58 CG LEU A 19 -6.826 3.989 0.645 1.00 0.00 C ATOM 59 CD1 LEU A 19 -6.652 4.243 -0.852 1.00 0.00 C ATOM 60 CD2 LEU A 19 -7.969 4.852 1.174 1.00 0.00 C ATOM 0 H LEU A 19 -8.236 1.058 -0.619 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.659 2.114 -0.647 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.228 2.358 0.630 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.071 2.293 1.945 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.894 4.234 1.155 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.398 5.290 -1.016 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.852 3.611 -1.238 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.582 4.010 -1.371 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.736 5.904 1.012 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.889 4.599 0.648 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.099 4.669 2.241 1.00 0.00 H new ATOM 72 N GLU A 20 -6.095 -0.050 1.770 1.00 0.00 N ATOM 73 CA GLU A 20 -5.417 -0.954 2.728 1.00 0.00 C ATOM 74 C GLU A 20 -4.436 -1.832 1.956 1.00 0.00 C ATOM 75 O GLU A 20 -3.287 -1.985 2.333 1.00 0.00 O ATOM 76 CB GLU A 20 -6.596 -1.737 3.346 1.00 0.00 C ATOM 77 CG GLU A 20 -6.652 -3.203 2.881 1.00 0.00 C ATOM 78 CD GLU A 20 -5.570 -4.029 3.590 1.00 0.00 C ATOM 79 OE1 GLU A 20 -5.526 -3.996 4.809 1.00 0.00 O ATOM 80 OE2 GLU A 20 -4.810 -4.688 2.900 1.00 0.00 O ATOM 0 H GLU A 20 -7.111 -0.143 1.756 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.822 -0.468 3.502 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.514 -1.709 4.433 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.531 -1.242 3.084 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.636 -3.621 3.093 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.510 -3.255 1.802 1.00 0.00 H new ATOM 87 N ASN A 21 -4.872 -2.361 0.846 1.00 0.00 N ATOM 88 CA ASN A 21 -3.953 -3.182 -0.002 1.00 0.00 C ATOM 89 C ASN A 21 -2.941 -2.237 -0.678 1.00 0.00 C ATOM 90 O ASN A 21 -1.780 -2.560 -0.838 1.00 0.00 O ATOM 91 CB ASN A 21 -4.860 -3.865 -1.030 1.00 0.00 C ATOM 92 CG ASN A 21 -4.013 -4.594 -2.074 1.00 0.00 C ATOM 93 OD1 ASN A 21 -3.234 -5.466 -1.744 1.00 0.00 O ATOM 94 ND2 ASN A 21 -4.135 -4.270 -3.332 1.00 0.00 N ATOM 0 H ASN A 21 -5.822 -2.262 0.488 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.384 -3.923 0.560 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.523 -4.571 -0.530 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.494 -3.124 -1.517 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.576 -4.749 -4.038 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.789 -3.538 -3.609 1.00 0.00 H new ATOM 101 N GLU A 22 -3.391 -1.056 -1.036 1.00 0.00 N ATOM 102 CA GLU A 22 -2.510 -0.025 -1.667 1.00 0.00 C ATOM 103 C GLU A 22 -1.390 0.330 -0.701 1.00 0.00 C ATOM 104 O GLU A 22 -0.235 0.370 -1.059 1.00 0.00 O ATOM 105 CB GLU A 22 -3.423 1.203 -1.850 1.00 0.00 C ATOM 106 CG GLU A 22 -3.442 1.721 -3.291 1.00 0.00 C ATOM 107 CD GLU A 22 -2.299 1.146 -4.137 1.00 0.00 C ATOM 108 OE1 GLU A 22 -1.153 1.448 -3.846 1.00 0.00 O ATOM 109 OE2 GLU A 22 -2.595 0.426 -5.075 1.00 0.00 O ATOM 0 H GLU A 22 -4.359 -0.759 -0.913 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.066 -0.365 -2.603 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.438 0.943 -1.549 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -3.088 2.001 -1.187 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.396 1.466 -3.753 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.373 2.809 -3.284 1.00 0.00 H new ATOM 116 N VAL A 23 -1.743 0.592 0.530 1.00 0.00 N ATOM 117 CA VAL A 23 -0.717 0.946 1.556 1.00 0.00 C ATOM 118 C VAL A 23 0.394 -0.107 1.546 1.00 0.00 C ATOM 119 O VAL A 23 1.563 0.220 1.564 1.00 0.00 O ATOM 120 CB VAL A 23 -1.462 0.958 2.897 1.00 0.00 C ATOM 121 CG1 VAL A 23 -0.457 1.098 4.042 1.00 0.00 C ATOM 122 CG2 VAL A 23 -2.436 2.141 2.930 1.00 0.00 C ATOM 0 H VAL A 23 -2.704 0.576 0.871 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.247 1.911 1.366 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.015 0.025 3.011 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.988 1.106 4.994 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.237 0.258 4.021 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.097 2.030 3.928 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.966 2.150 3.883 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.881 3.072 2.814 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.155 2.043 2.116 1.00 0.00 H new ATOM 132 N ALA A 24 0.034 -1.368 1.477 1.00 0.00 N ATOM 133 CA ALA A 24 1.074 -2.443 1.417 1.00 0.00 C ATOM 134 C ALA A 24 1.831 -2.322 0.088 1.00 0.00 C ATOM 135 O ALA A 24 3.041 -2.446 0.032 1.00 0.00 O ATOM 136 CB ALA A 24 0.303 -3.764 1.486 1.00 0.00 C ATOM 0 H ALA A 24 -0.931 -1.697 1.460 1.00 0.00 H new ATOM 0 HA ALA A 24 1.803 -2.375 2.225 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.005 -4.597 1.447 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.261 -3.808 2.418 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.384 -3.829 0.643 1.00 0.00 H new ATOM 142 N ARG A 25 1.111 -2.047 -0.975 1.00 0.00 N ATOM 143 CA ARG A 25 1.745 -1.872 -2.320 1.00 0.00 C ATOM 144 C ARG A 25 2.730 -0.702 -2.275 1.00 0.00 C ATOM 145 O ARG A 25 3.847 -0.785 -2.747 1.00 0.00 O ATOM 146 CB ARG A 25 0.584 -1.511 -3.260 1.00 0.00 C ATOM 147 CG ARG A 25 -0.303 -2.731 -3.510 1.00 0.00 C ATOM 148 CD ARG A 25 -1.546 -2.294 -4.290 1.00 0.00 C ATOM 149 NE ARG A 25 -1.826 -3.405 -5.243 1.00 0.00 N ATOM 150 CZ ARG A 25 -2.317 -3.141 -6.425 1.00 0.00 C ATOM 151 NH1 ARG A 25 -3.606 -2.977 -6.574 1.00 0.00 N ATOM 152 NH2 ARG A 25 -1.519 -3.038 -7.456 1.00 0.00 N ATOM 0 H ARG A 25 0.097 -1.935 -0.966 1.00 0.00 H new ATOM 0 HA ARG A 25 2.285 -2.763 -2.639 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.008 -0.707 -2.823 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.977 -1.140 -4.207 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.247 -3.487 -4.071 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.594 -3.185 -2.563 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.391 -2.127 -3.622 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.369 -1.358 -4.819 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.635 -4.370 -4.973 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.227 -3.055 -5.768 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.991 -2.771 -7.496 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.514 -3.164 -7.337 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.902 -2.832 -8.379 1.00 0.00 H new ATOM 166 N LEU A 26 2.289 0.392 -1.713 1.00 0.00 N ATOM 167 CA LEU A 26 3.133 1.617 -1.616 1.00 0.00 C ATOM 168 C LEU A 26 4.239 1.447 -0.564 1.00 0.00 C ATOM 169 O LEU A 26 5.286 2.057 -0.662 1.00 0.00 O ATOM 170 CB LEU A 26 2.140 2.715 -1.214 1.00 0.00 C ATOM 171 CG LEU A 26 1.083 2.864 -2.312 1.00 0.00 C ATOM 172 CD1 LEU A 26 -0.177 3.505 -1.731 1.00 0.00 C ATOM 173 CD2 LEU A 26 1.634 3.741 -3.439 1.00 0.00 C ATOM 0 H LEU A 26 1.358 0.489 -1.308 1.00 0.00 H new ATOM 0 HA LEU A 26 3.653 1.845 -2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.664 2.463 -0.266 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.664 3.659 -1.066 1.00 0.00 H new ATOM 0 HG LEU A 26 0.835 1.880 -2.709 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.927 3.609 -2.515 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.571 2.875 -0.934 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.067 4.488 -1.329 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.881 3.846 -4.220 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.887 4.725 -3.044 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.527 3.277 -3.857 1.00 0.00 H new ATOM 185 N LYS A 27 4.025 0.614 0.427 1.00 0.00 N ATOM 186 CA LYS A 27 5.077 0.397 1.474 1.00 0.00 C ATOM 187 C LYS A 27 6.250 -0.411 0.896 1.00 0.00 C ATOM 188 O LYS A 27 7.353 -0.363 1.407 1.00 0.00 O ATOM 189 CB LYS A 27 4.385 -0.394 2.589 1.00 0.00 C ATOM 190 CG LYS A 27 3.812 0.572 3.631 1.00 0.00 C ATOM 191 CD LYS A 27 4.774 0.678 4.819 1.00 0.00 C ATOM 192 CE LYS A 27 4.581 -0.525 5.750 1.00 0.00 C ATOM 193 NZ LYS A 27 3.600 -0.072 6.778 1.00 0.00 N ATOM 0 H LYS A 27 3.169 0.075 0.557 1.00 0.00 H new ATOM 0 HA LYS A 27 5.486 1.339 1.838 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.587 -1.008 2.171 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.095 -1.073 3.061 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.659 1.555 3.185 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.837 0.221 3.970 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.804 0.713 4.463 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.593 1.604 5.364 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.206 -1.390 5.203 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.524 -0.822 6.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.420 -0.845 7.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.986 0.748 7.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.710 0.198 6.313 1.00 0.00 H new ATOM 207 N LYS A 28 6.020 -1.148 -0.166 1.00 0.00 N ATOM 208 CA LYS A 28 7.117 -1.956 -0.782 1.00 0.00 C ATOM 209 C LYS A 28 7.920 -1.087 -1.753 1.00 0.00 C ATOM 210 O LYS A 28 9.136 -1.115 -1.765 1.00 0.00 O ATOM 211 CB LYS A 28 6.410 -3.090 -1.529 1.00 0.00 C ATOM 212 CG LYS A 28 7.211 -4.385 -1.377 1.00 0.00 C ATOM 213 CD LYS A 28 6.307 -5.585 -1.677 1.00 0.00 C ATOM 214 CE LYS A 28 6.458 -5.989 -3.148 1.00 0.00 C ATOM 215 NZ LYS A 28 7.524 -7.033 -3.161 1.00 0.00 N ATOM 0 H LYS A 28 5.116 -1.223 -0.633 1.00 0.00 H new ATOM 0 HA LYS A 28 7.818 -2.340 -0.040 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.403 -3.226 -1.135 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.308 -2.836 -2.584 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.063 -4.380 -2.057 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.610 -4.461 -0.366 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.571 -6.422 -1.031 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.268 -5.333 -1.464 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.521 -6.378 -3.547 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.737 -5.134 -3.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.681 -7.357 -4.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.406 -6.633 -2.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.229 -7.838 -2.573 1.00 0.00 H new ATOM 229 N LEU A 29 7.244 -0.310 -2.562 1.00 0.00 N ATOM 230 CA LEU A 29 7.957 0.575 -3.535 1.00 0.00 C ATOM 231 C LEU A 29 8.404 1.887 -2.863 1.00 0.00 C ATOM 232 O LEU A 29 9.056 2.707 -3.482 1.00 0.00 O ATOM 233 CB LEU A 29 6.943 0.853 -4.656 1.00 0.00 C ATOM 234 CG LEU A 29 5.766 1.682 -4.125 1.00 0.00 C ATOM 235 CD1 LEU A 29 6.038 3.172 -4.348 1.00 0.00 C ATOM 236 CD2 LEU A 29 4.491 1.283 -4.872 1.00 0.00 C ATOM 0 H LEU A 29 6.226 -0.250 -2.591 1.00 0.00 H new ATOM 0 HA LEU A 29 8.862 0.103 -3.917 1.00 0.00 H new ATOM 0 HB2 LEU A 29 7.431 1.386 -5.472 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.577 -0.089 -5.064 1.00 0.00 H new ATOM 0 HG LEU A 29 5.644 1.494 -3.058 1.00 0.00 H new ATOM 0 HD11 LEU A 29 5.199 3.756 -3.969 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.947 3.459 -3.820 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.161 3.364 -5.414 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.652 1.869 -4.498 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.620 1.472 -5.938 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.293 0.223 -4.713 1.00 0.00 H new ATOM 248 N VAL A 30 8.060 2.093 -1.607 1.00 0.00 N ATOM 249 CA VAL A 30 8.470 3.354 -0.907 1.00 0.00 C ATOM 250 C VAL A 30 9.998 3.528 -0.956 1.00 0.00 C ATOM 251 O VAL A 30 10.739 2.570 -1.078 1.00 0.00 O ATOM 252 CB VAL A 30 7.986 3.190 0.544 1.00 0.00 C ATOM 253 CG1 VAL A 30 8.895 2.212 1.298 1.00 0.00 C ATOM 254 CG2 VAL A 30 8.010 4.551 1.247 1.00 0.00 C ATOM 0 H VAL A 30 7.515 1.443 -1.041 1.00 0.00 H new ATOM 0 HA VAL A 30 8.041 4.238 -1.378 1.00 0.00 H new ATOM 0 HB VAL A 30 6.969 2.797 0.536 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.542 2.104 2.324 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.874 1.241 0.803 1.00 0.00 H new ATOM 0 HG13 VAL A 30 9.916 2.595 1.304 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.667 4.436 2.275 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.027 4.943 1.245 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.353 5.244 0.721 1.00 0.00 H new ATOM 264 N GLY A 31 10.469 4.749 -0.862 1.00 0.00 N ATOM 265 CA GLY A 31 11.943 4.997 -0.903 1.00 0.00 C ATOM 266 C GLY A 31 12.610 4.357 0.320 1.00 0.00 C ATOM 267 O GLY A 31 12.171 4.536 1.441 1.00 0.00 O ATOM 0 H GLY A 31 9.894 5.585 -0.759 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.366 4.582 -1.818 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.141 6.069 -0.918 1.00 0.00 H new ATOM 271 N GLU A 32 13.666 3.611 0.109 1.00 0.00 N ATOM 272 CA GLU A 32 14.368 2.951 1.254 1.00 0.00 C ATOM 273 C GLU A 32 15.209 3.976 2.027 1.00 0.00 C ATOM 274 O GLU A 32 15.030 4.071 3.231 1.00 0.00 O ATOM 275 CB GLU A 32 15.268 1.885 0.619 1.00 0.00 C ATOM 276 CG GLU A 32 14.424 0.678 0.195 1.00 0.00 C ATOM 277 CD GLU A 32 14.246 0.683 -1.326 1.00 0.00 C ATOM 278 OE1 GLU A 32 15.118 0.165 -2.006 1.00 0.00 O ATOM 279 OE2 GLU A 32 13.242 1.202 -1.786 1.00 0.00 O ATOM 280 OXT GLU A 32 16.015 4.650 1.404 1.00 0.00 O ATOM 0 H GLU A 32 14.073 3.430 -0.808 1.00 0.00 H new ATOM 0 HA GLU A 32 13.667 2.516 1.966 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.785 2.301 -0.246 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.034 1.573 1.329 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.908 -0.246 0.511 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.451 0.712 0.685 1.00 0.00 H new TER 287 GLU A 32