USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 123 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 7 THR OG1 : rot 180:sc= 0.291 USER MOD Single : A 10 SER OG : rot -6:sc= 0.531! USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 7 1.029 -11.013 4.041 1.00 0.00 N ATOM 2 CA THR A 7 1.054 -10.068 2.894 1.00 0.00 C ATOM 3 C THR A 7 0.286 -8.809 3.175 1.00 0.00 C ATOM 4 O THR A 7 -0.179 -8.545 4.283 1.00 0.00 O ATOM 5 CB THR A 7 0.470 -10.745 1.645 1.00 0.00 C ATOM 6 OG1 THR A 7 0.721 -9.957 0.493 1.00 0.00 O ATOM 7 CG2 THR A 7 -1.029 -10.983 1.713 1.00 0.00 C ATOM 0 HA THR A 7 2.096 -9.795 2.727 1.00 0.00 H new ATOM 0 HB THR A 7 0.966 -11.714 1.592 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.345 -10.401 -0.295 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.363 -11.464 0.794 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.257 -11.626 2.563 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.544 -10.030 1.831 1.00 0.00 H new ATOM 15 N CYS A 8 0.154 -8.066 2.115 1.00 0.00 N ATOM 16 CA CYS A 8 -0.554 -6.830 2.097 1.00 0.00 C ATOM 17 C CYS A 8 -2.004 -7.159 1.837 1.00 0.00 C ATOM 18 O CYS A 8 -2.294 -8.185 1.221 1.00 0.00 O ATOM 19 CB CYS A 8 0.008 -5.969 0.995 1.00 0.00 C ATOM 20 SG CYS A 8 1.830 -5.917 0.888 1.00 0.00 S ATOM 0 H CYS A 8 0.552 -8.318 1.210 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.458 -6.287 3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.384 -6.326 0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.360 -4.952 1.129 1.00 0.00 H new ATOM 25 N PRO A 9 -2.953 -6.375 2.346 1.00 0.00 N ATOM 26 CA PRO A 9 -4.334 -6.717 2.183 1.00 0.00 C ATOM 27 C PRO A 9 -4.722 -6.963 0.767 1.00 0.00 C ATOM 28 O PRO A 9 -4.004 -6.649 -0.182 1.00 0.00 O ATOM 29 CB PRO A 9 -5.130 -5.533 2.710 1.00 0.00 C ATOM 30 CG PRO A 9 -4.142 -4.559 3.249 1.00 0.00 C ATOM 31 CD PRO A 9 -2.773 -5.188 3.176 1.00 0.00 C ATOM 0 HA PRO A 9 -4.531 -7.646 2.718 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.724 -5.082 1.915 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.825 -5.849 3.488 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.167 -3.634 2.673 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.387 -4.300 4.279 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.046 -4.504 2.737 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.405 -5.451 4.168 1.00 0.00 H new ATOM 39 N SER A 10 -5.818 -7.653 0.673 1.00 0.00 N ATOM 40 CA SER A 10 -6.278 -8.106 -0.589 1.00 0.00 C ATOM 41 C SER A 10 -6.442 -6.912 -1.517 1.00 0.00 C ATOM 42 O SER A 10 -7.206 -5.975 -1.283 1.00 0.00 O ATOM 43 CB SER A 10 -7.578 -8.883 -0.447 1.00 0.00 C ATOM 44 OG SER A 10 -8.704 -8.022 -0.492 1.00 0.00 O ATOM 0 H SER A 10 -6.408 -7.912 1.464 1.00 0.00 H new ATOM 0 HA SER A 10 -5.545 -8.789 -1.018 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.651 -9.622 -1.245 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.575 -9.431 0.495 1.00 0.00 H new ATOM 0 HG SER A 10 -8.403 -7.090 -0.505 1.00 0.00 H new ATOM 50 N GLY A 11 -5.672 -7.020 -2.584 1.00 0.00 N ATOM 51 CA GLY A 11 -5.644 -6.010 -3.622 1.00 0.00 C ATOM 52 C GLY A 11 -4.501 -5.016 -3.491 1.00 0.00 C ATOM 53 O GLY A 11 -4.413 -4.076 -4.282 1.00 0.00 O ATOM 0 H GLY A 11 -5.050 -7.810 -2.754 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.573 -6.503 -4.592 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.588 -5.465 -3.609 1.00 0.00 H new ATOM 57 N CYS A 12 -3.633 -5.185 -2.488 1.00 0.00 N ATOM 58 CA CYS A 12 -2.533 -4.248 -2.292 1.00 0.00 C ATOM 59 C CYS A 12 -1.503 -4.352 -3.379 1.00 0.00 C ATOM 60 O CYS A 12 -1.032 -5.435 -3.729 1.00 0.00 O ATOM 61 CB CYS A 12 -1.790 -4.574 -1.022 1.00 0.00 C ATOM 62 SG CYS A 12 -0.415 -3.438 -0.645 1.00 0.00 S ATOM 0 H CYS A 12 -3.672 -5.949 -1.813 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.987 -3.257 -2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.494 -4.563 -0.190 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.398 -5.589 -1.094 1.00 0.00 H new ATOM 67 N SER A 13 -1.122 -3.196 -3.857 1.00 0.00 N ATOM 68 CA SER A 13 -0.111 -3.071 -4.848 1.00 0.00 C ATOM 69 C SER A 13 1.190 -3.631 -4.318 1.00 0.00 C ATOM 70 O SER A 13 1.650 -3.240 -3.247 1.00 0.00 O ATOM 71 CB SER A 13 0.008 -1.602 -5.231 1.00 0.00 C ATOM 72 OG SER A 13 0.951 -1.397 -6.272 1.00 0.00 O ATOM 0 H SER A 13 -1.519 -2.306 -3.557 1.00 0.00 H new ATOM 0 HA SER A 13 -0.366 -3.640 -5.742 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.967 -1.230 -5.547 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.302 -1.022 -4.356 1.00 0.00 H new ATOM 0 HG SER A 13 0.996 -0.442 -6.489 1.00 0.00 H new ATOM 78 N GLY A 14 1.774 -4.556 -5.054 1.00 0.00 N ATOM 79 CA GLY A 14 3.018 -5.157 -4.618 1.00 0.00 C ATOM 80 C GLY A 14 4.091 -4.134 -4.331 1.00 0.00 C ATOM 81 O GLY A 14 5.068 -4.438 -3.649 1.00 0.00 O ATOM 0 H GLY A 14 1.414 -4.903 -5.943 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.836 -5.748 -3.720 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.373 -5.844 -5.386 1.00 0.00 H new ATOM 85 N ASP A 15 3.930 -2.921 -4.846 1.00 0.00 N ATOM 86 CA ASP A 15 4.923 -1.892 -4.612 1.00 0.00 C ATOM 87 C ASP A 15 4.888 -1.421 -3.177 1.00 0.00 C ATOM 88 O ASP A 15 5.867 -0.871 -2.671 1.00 0.00 O ATOM 89 CB ASP A 15 4.763 -0.710 -5.575 1.00 0.00 C ATOM 90 CG ASP A 15 6.062 0.044 -5.787 1.00 0.00 C ATOM 91 OD1 ASP A 15 6.590 0.604 -4.805 1.00 0.00 O ATOM 92 OD2 ASP A 15 6.551 0.072 -6.936 1.00 0.00 O ATOM 0 H ASP A 15 3.135 -2.634 -5.417 1.00 0.00 H new ATOM 0 HA ASP A 15 5.898 -2.339 -4.804 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.397 -1.074 -6.535 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.009 -0.026 -5.185 1.00 0.00 H new ATOM 97 N CYS A 16 3.766 -1.634 -2.517 1.00 0.00 N ATOM 98 CA CYS A 16 3.627 -1.224 -1.134 1.00 0.00 C ATOM 99 C CYS A 16 4.256 -2.292 -0.273 1.00 0.00 C ATOM 100 O CYS A 16 4.473 -2.120 0.925 1.00 0.00 O ATOM 101 CB CYS A 16 2.147 -1.129 -0.772 1.00 0.00 C ATOM 102 SG CYS A 16 1.117 -0.242 -1.995 1.00 0.00 S ATOM 0 H CYS A 16 2.942 -2.086 -2.914 1.00 0.00 H new ATOM 0 HA CYS A 16 4.103 -0.256 -0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.752 -2.137 -0.647 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.054 -0.629 0.192 1.00 0.00 H new ATOM 107 N TYR A 17 4.545 -3.406 -0.929 1.00 0.00 N ATOM 108 CA TYR A 17 5.147 -4.546 -0.314 1.00 0.00 C ATOM 109 C TYR A 17 6.622 -4.233 -0.011 1.00 0.00 C ATOM 110 O TYR A 17 7.249 -3.489 -0.765 1.00 0.00 O ATOM 111 CB TYR A 17 5.007 -5.708 -1.302 1.00 0.00 C ATOM 112 CG TYR A 17 4.993 -7.074 -0.700 1.00 0.00 C ATOM 113 CD1 TYR A 17 6.129 -7.656 -0.169 1.00 0.00 C ATOM 114 CD2 TYR A 17 3.808 -7.787 -0.683 1.00 0.00 C ATOM 115 CE1 TYR A 17 6.084 -8.927 0.376 1.00 0.00 C ATOM 116 CE2 TYR A 17 3.747 -9.052 -0.148 1.00 0.00 C ATOM 117 CZ TYR A 17 4.887 -9.622 0.384 1.00 0.00 C ATOM 118 OH TYR A 17 4.830 -10.888 0.925 1.00 0.00 O ATOM 0 H TYR A 17 4.358 -3.530 -1.924 1.00 0.00 H new ATOM 0 HA TYR A 17 4.668 -4.807 0.630 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.085 -5.571 -1.867 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.829 -5.654 -2.016 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.062 -7.112 -0.180 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.915 -7.342 -1.097 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.975 -9.373 0.792 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.814 -9.596 -0.144 1.00 0.00 H new ATOM 0 HH TYR A 17 3.916 -11.234 0.852 1.00 0.00 H new ATOM 128 N PRO A 18 7.223 -4.772 1.076 1.00 0.00 N ATOM 129 CA PRO A 18 6.587 -5.664 2.043 1.00 0.00 C ATOM 130 C PRO A 18 6.005 -4.908 3.230 1.00 0.00 C ATOM 131 O PRO A 18 5.611 -5.512 4.227 1.00 0.00 O ATOM 132 CB PRO A 18 7.770 -6.530 2.500 1.00 0.00 C ATOM 133 CG PRO A 18 8.950 -5.615 2.443 1.00 0.00 C ATOM 134 CD PRO A 18 8.626 -4.525 1.443 1.00 0.00 C ATOM 0 HA PRO A 18 5.748 -6.217 1.620 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.614 -6.914 3.508 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.905 -7.393 1.848 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.153 -5.188 3.425 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.845 -6.160 2.141 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.754 -3.534 1.879 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.280 -4.577 0.572 1.00 0.00 H new ATOM 142 N GLU A 19 5.950 -3.585 3.120 1.00 0.00 N ATOM 143 CA GLU A 19 5.410 -2.776 4.199 1.00 0.00 C ATOM 144 C GLU A 19 3.913 -3.034 4.315 1.00 0.00 C ATOM 145 O GLU A 19 3.384 -3.197 5.412 1.00 0.00 O ATOM 146 CB GLU A 19 5.742 -1.282 4.008 1.00 0.00 C ATOM 147 CG GLU A 19 7.223 -0.997 4.023 1.00 0.00 C ATOM 148 CD GLU A 19 7.555 0.404 3.553 1.00 0.00 C ATOM 149 OE1 GLU A 19 6.992 0.836 2.526 1.00 0.00 O ATOM 150 OE2 GLU A 19 8.381 1.071 4.213 1.00 0.00 O ATOM 0 H GLU A 19 6.268 -3.059 2.306 1.00 0.00 H new ATOM 0 HA GLU A 19 5.880 -3.064 5.139 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.322 -0.941 3.062 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.259 -0.705 4.797 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.605 -1.136 5.034 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.734 -1.720 3.387 1.00 0.00 H new ATOM 157 N CYS A 20 3.259 -3.182 3.171 1.00 0.00 N ATOM 158 CA CYS A 20 1.855 -3.557 3.154 1.00 0.00 C ATOM 159 C CYS A 20 0.998 -2.566 3.934 1.00 0.00 C ATOM 160 O CYS A 20 0.054 -2.955 4.622 1.00 0.00 O ATOM 161 CB CYS A 20 1.726 -4.948 3.763 1.00 0.00 C ATOM 162 SG CYS A 20 2.472 -6.284 2.776 1.00 0.00 S ATOM 0 H CYS A 20 3.676 -3.049 2.250 1.00 0.00 H new ATOM 0 HA CYS A 20 1.499 -3.552 2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.189 -4.942 4.750 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.669 -5.169 3.908 1.00 0.00 H new ATOM 167 N LYS A 21 1.321 -1.298 3.820 1.00 0.00 N ATOM 168 CA LYS A 21 0.583 -0.252 4.501 1.00 0.00 C ATOM 169 C LYS A 21 -0.803 -0.131 3.900 1.00 0.00 C ATOM 170 O LYS A 21 -0.941 0.237 2.738 1.00 0.00 O ATOM 171 CB LYS A 21 1.343 1.076 4.425 1.00 0.00 C ATOM 172 CG LYS A 21 2.748 1.017 4.986 1.00 0.00 C ATOM 173 CD LYS A 21 3.753 1.576 3.989 1.00 0.00 C ATOM 174 CE LYS A 21 4.601 2.670 4.610 1.00 0.00 C ATOM 175 NZ LYS A 21 4.615 3.904 3.778 1.00 0.00 N ATOM 0 H LYS A 21 2.100 -0.960 3.255 1.00 0.00 H new ATOM 0 HA LYS A 21 0.479 -0.511 5.555 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.392 1.395 3.384 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.779 1.836 4.965 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.797 1.584 5.915 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.005 -0.014 5.228 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.398 0.773 3.631 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.225 1.971 3.121 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.218 2.906 5.603 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.621 2.309 4.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.205 4.626 4.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.004 3.685 2.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.645 4.264 3.675 1.00 0.00 H new ATOM 189 N PRO A 22 -1.851 -0.454 4.666 1.00 0.00 N ATOM 190 CA PRO A 22 -3.227 -0.390 4.173 1.00 0.00 C ATOM 191 C PRO A 22 -3.500 0.832 3.331 1.00 0.00 C ATOM 192 O PRO A 22 -4.307 0.798 2.410 1.00 0.00 O ATOM 193 CB PRO A 22 -4.049 -0.373 5.442 1.00 0.00 C ATOM 194 CG PRO A 22 -3.250 -1.210 6.383 1.00 0.00 C ATOM 195 CD PRO A 22 -1.788 -0.920 6.064 1.00 0.00 C ATOM 0 HA PRO A 22 -3.459 -1.224 3.510 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.183 0.640 5.820 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.044 -0.787 5.282 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.480 -0.961 7.419 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.476 -2.268 6.252 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.371 -0.161 6.726 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.166 -1.809 6.167 1.00 0.00 H new ATOM 203 N GLY A 23 -2.843 1.911 3.660 1.00 0.00 N ATOM 204 CA GLY A 23 -3.043 3.136 2.919 1.00 0.00 C ATOM 205 C GLY A 23 -2.543 3.023 1.503 1.00 0.00 C ATOM 206 O GLY A 23 -3.185 3.479 0.569 1.00 0.00 O ATOM 0 H GLY A 23 -2.172 1.972 4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.104 3.386 2.911 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.527 3.953 3.422 1.00 0.00 H new ATOM 210 N CYS A 24 -1.423 2.364 1.331 1.00 0.00 N ATOM 211 CA CYS A 24 -0.895 2.159 -0.006 1.00 0.00 C ATOM 212 C CYS A 24 -1.582 0.955 -0.611 1.00 0.00 C ATOM 213 O CYS A 24 -1.804 0.873 -1.820 1.00 0.00 O ATOM 214 CB CYS A 24 0.620 1.956 0.022 1.00 0.00 C ATOM 215 SG CYS A 24 1.395 1.732 -1.608 1.00 0.00 S ATOM 0 H CYS A 24 -0.863 1.964 2.084 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.090 3.044 -0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.078 2.816 0.510 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.843 1.084 0.637 1.00 0.00 H new ATOM 220 N CYS A 25 -1.905 0.021 0.261 1.00 0.00 N ATOM 221 CA CYS A 25 -2.552 -1.195 -0.101 1.00 0.00 C ATOM 222 C CYS A 25 -3.955 -1.006 -0.640 1.00 0.00 C ATOM 223 O CYS A 25 -4.293 -1.514 -1.710 1.00 0.00 O ATOM 224 CB CYS A 25 -2.465 -2.156 1.092 1.00 0.00 C ATOM 225 SG CYS A 25 -0.815 -2.870 1.256 1.00 0.00 S ATOM 0 H CYS A 25 -1.715 0.101 1.260 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.031 -1.637 -0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.724 -1.624 2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.197 -2.955 0.970 1.00 0.00 H new ATOM 230 N GLY A 26 -4.778 -0.328 0.118 1.00 0.00 N ATOM 231 CA GLY A 26 -6.154 -0.146 -0.286 1.00 0.00 C ATOM 232 C GLY A 26 -6.569 1.263 -0.686 1.00 0.00 C ATOM 233 O GLY A 26 -7.662 1.432 -1.228 1.00 0.00 O ATOM 0 H GLY A 26 -4.527 0.103 1.008 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.352 -0.811 -1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.795 -0.469 0.534 1.00 0.00 H new ATOM 237 N GLN A 27 -5.787 2.288 -0.360 1.00 0.00 N ATOM 238 CA GLN A 27 -6.227 3.638 -0.644 1.00 0.00 C ATOM 239 C GLN A 27 -5.095 4.657 -0.680 1.00 0.00 C ATOM 240 O GLN A 27 -4.428 4.915 0.319 1.00 0.00 O ATOM 241 CB GLN A 27 -7.263 3.986 0.424 1.00 0.00 C ATOM 242 CG GLN A 27 -6.722 4.636 1.694 1.00 0.00 C ATOM 243 CD GLN A 27 -7.824 5.250 2.540 1.00 0.00 C ATOM 244 OE1 GLN A 27 -8.996 4.894 2.410 1.00 0.00 O ATOM 245 NE2 GLN A 27 -7.454 6.181 3.413 1.00 0.00 N ATOM 0 H GLN A 27 -4.874 2.210 0.087 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.652 3.679 -1.647 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.000 4.656 -0.018 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.789 3.073 0.703 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.188 3.890 2.282 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.000 5.407 1.426 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.472 6.447 3.489 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.152 6.629 4.007 1.00 0.00 H new ATOM 254 N VAL A 28 -4.926 5.273 -1.842 1.00 0.00 N ATOM 255 CA VAL A 28 -3.928 6.295 -2.047 1.00 0.00 C ATOM 256 C VAL A 28 -4.594 7.645 -1.943 1.00 0.00 C ATOM 257 O VAL A 28 -5.286 8.080 -2.864 1.00 0.00 O ATOM 258 CB VAL A 28 -3.290 6.197 -3.448 1.00 0.00 C ATOM 259 CG1 VAL A 28 -2.157 7.202 -3.603 1.00 0.00 C ATOM 260 CG2 VAL A 28 -2.809 4.782 -3.739 1.00 0.00 C ATOM 0 H VAL A 28 -5.486 5.071 -2.670 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.151 6.162 -1.294 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.059 6.442 -4.180 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.725 7.112 -4.599 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.545 8.211 -3.466 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.389 7.003 -2.855 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.365 4.746 -4.734 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.064 4.491 -2.998 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.653 4.094 -3.694 1.00 0.00 H new