USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=5 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= 0.36 USER MOD Single : A 10 SER OG : rot -4:sc= 0.352! 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+ -175:sc= -2.62! (180deg=-2.63!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 7 0.826 -11.339 3.217 1.00 0.00 N ATOM 2 CA THR A 7 0.875 -10.305 2.149 1.00 0.00 C ATOM 3 C THR A 7 0.118 -9.062 2.516 1.00 0.00 C ATOM 4 O THR A 7 -0.386 -8.893 3.627 1.00 0.00 O ATOM 5 CB THR A 7 0.297 -10.873 0.843 1.00 0.00 C ATOM 6 OG1 THR A 7 0.589 -10.016 -0.244 1.00 0.00 O ATOM 7 CG2 THR A 7 -1.208 -11.066 0.862 1.00 0.00 C ATOM 0 HA THR A 7 1.923 -10.034 2.020 1.00 0.00 H new ATOM 0 HB THR A 7 0.768 -11.850 0.735 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.215 -10.393 -1.068 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.535 -11.470 -0.096 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.476 -11.760 1.659 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.696 -10.107 1.037 1.00 0.00 H new ATOM 15 N CYS A 8 0.035 -8.223 1.524 1.00 0.00 N ATOM 16 CA CYS A 8 -0.660 -6.983 1.594 1.00 0.00 C ATOM 17 C CYS A 8 -2.100 -7.273 1.248 1.00 0.00 C ATOM 18 O CYS A 8 -2.368 -8.235 0.527 1.00 0.00 O ATOM 19 CB CYS A 8 -0.044 -6.024 0.607 1.00 0.00 C ATOM 20 SG CYS A 8 1.780 -5.984 0.589 1.00 0.00 S ATOM 0 H CYS A 8 0.466 -8.395 0.616 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.599 -6.530 2.583 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.395 -6.282 -0.392 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.410 -5.021 0.824 1.00 0.00 H new ATOM 25 N PRO A 9 -3.064 -6.533 1.788 1.00 0.00 N ATOM 26 CA PRO A 9 -4.438 -6.850 1.537 1.00 0.00 C ATOM 27 C PRO A 9 -4.768 -6.956 0.090 1.00 0.00 C ATOM 28 O PRO A 9 -4.011 -6.558 -0.795 1.00 0.00 O ATOM 29 CB PRO A 9 -5.252 -5.715 2.141 1.00 0.00 C ATOM 30 CG PRO A 9 -4.285 -4.806 2.814 1.00 0.00 C ATOM 31 CD PRO A 9 -2.914 -5.428 2.730 1.00 0.00 C ATOM 0 HA PRO A 9 -4.658 -7.825 1.972 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.809 -5.184 1.369 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.982 -6.099 2.853 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.288 -3.827 2.335 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.569 -4.653 3.855 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.174 -4.708 2.381 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.580 -5.782 3.705 1.00 0.00 H new ATOM 39 N SER A 10 -5.861 -7.627 -0.114 1.00 0.00 N ATOM 40 CA SER A 10 -6.272 -7.952 -1.432 1.00 0.00 C ATOM 41 C SER A 10 -6.395 -6.672 -2.245 1.00 0.00 C ATOM 42 O SER A 10 -7.167 -5.759 -1.952 1.00 0.00 O ATOM 43 CB SER A 10 -7.579 -8.729 -1.412 1.00 0.00 C ATOM 44 OG SER A 10 -8.698 -7.859 -1.392 1.00 0.00 O ATOM 0 H SER A 10 -6.482 -7.958 0.624 1.00 0.00 H new ATOM 0 HA SER A 10 -5.526 -8.594 -1.900 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.634 -9.374 -2.289 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.605 -9.378 -0.536 1.00 0.00 H new ATOM 0 HG SER A 10 -8.390 -6.931 -1.324 1.00 0.00 H new ATOM 50 N GLY A 11 -5.581 -6.681 -3.285 1.00 0.00 N ATOM 51 CA GLY A 11 -5.509 -5.577 -4.221 1.00 0.00 C ATOM 52 C GLY A 11 -4.366 -4.606 -3.955 1.00 0.00 C ATOM 53 O GLY A 11 -4.242 -3.602 -4.654 1.00 0.00 O ATOM 0 H GLY A 11 -4.952 -7.454 -3.503 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.404 -5.977 -5.230 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.451 -5.029 -4.192 1.00 0.00 H new ATOM 57 N CYS A 12 -3.539 -4.873 -2.939 1.00 0.00 N ATOM 58 CA CYS A 12 -2.441 -3.966 -2.618 1.00 0.00 C ATOM 59 C CYS A 12 -1.371 -3.986 -3.669 1.00 0.00 C ATOM 60 O CYS A 12 -0.895 -5.038 -4.095 1.00 0.00 O ATOM 61 CB CYS A 12 -1.747 -4.408 -1.353 1.00 0.00 C ATOM 62 SG CYS A 12 -0.365 -3.336 -0.842 1.00 0.00 S ATOM 0 H CYS A 12 -3.609 -5.694 -2.337 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.890 -2.977 -2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.479 -4.447 -0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.372 -5.422 -1.493 1.00 0.00 H new ATOM 67 N SER A 13 -0.963 -2.796 -4.029 1.00 0.00 N ATOM 68 CA SER A 13 0.089 -2.597 -4.963 1.00 0.00 C ATOM 69 C SER A 13 1.362 -3.216 -4.433 1.00 0.00 C ATOM 70 O SER A 13 1.777 -2.932 -3.311 1.00 0.00 O ATOM 71 CB SER A 13 0.240 -1.103 -5.210 1.00 0.00 C ATOM 72 OG SER A 13 1.233 -0.823 -6.186 1.00 0.00 O ATOM 0 H SER A 13 -1.366 -1.931 -3.669 1.00 0.00 H new ATOM 0 HA SER A 13 -0.137 -3.082 -5.913 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.715 -0.691 -5.536 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.500 -0.605 -4.276 1.00 0.00 H new ATOM 0 HG SER A 13 1.299 0.146 -6.317 1.00 0.00 H new ATOM 78 N GLY A 14 1.971 -4.071 -5.227 1.00 0.00 N ATOM 79 CA GLY A 14 3.192 -4.718 -4.797 1.00 0.00 C ATOM 80 C GLY A 14 4.256 -3.732 -4.378 1.00 0.00 C ATOM 81 O GLY A 14 5.210 -4.103 -3.699 1.00 0.00 O ATOM 0 H GLY A 14 1.647 -4.331 -6.159 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.971 -5.385 -3.963 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.575 -5.338 -5.608 1.00 0.00 H new ATOM 85 N ASP A 15 4.115 -2.473 -4.777 1.00 0.00 N ATOM 86 CA ASP A 15 5.102 -1.477 -4.410 1.00 0.00 C ATOM 87 C ASP A 15 5.017 -1.147 -2.939 1.00 0.00 C ATOM 88 O ASP A 15 5.984 -0.666 -2.346 1.00 0.00 O ATOM 89 CB ASP A 15 4.986 -0.207 -5.259 1.00 0.00 C ATOM 90 CG ASP A 15 6.303 0.538 -5.360 1.00 0.00 C ATOM 91 OD1 ASP A 15 7.357 -0.129 -5.424 1.00 0.00 O ATOM 92 OD2 ASP A 15 6.280 1.787 -5.375 1.00 0.00 O ATOM 0 H ASP A 15 3.341 -2.127 -5.344 1.00 0.00 H new ATOM 0 HA ASP A 15 6.081 -1.911 -4.611 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.642 -0.471 -6.259 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.232 0.450 -4.826 1.00 0.00 H new ATOM 97 N CYS A 16 3.868 -1.406 -2.343 1.00 0.00 N ATOM 98 CA CYS A 16 3.685 -1.129 -0.931 1.00 0.00 C ATOM 99 C CYS A 16 4.277 -2.286 -0.164 1.00 0.00 C ATOM 100 O CYS A 16 4.461 -2.236 1.051 1.00 0.00 O ATOM 101 CB CYS A 16 2.196 -1.052 -0.601 1.00 0.00 C ATOM 102 SG CYS A 16 1.192 -0.066 -1.775 1.00 0.00 S ATOM 0 H CYS A 16 3.054 -1.805 -2.810 1.00 0.00 H new ATOM 0 HA CYS A 16 4.161 -0.183 -0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.795 -2.065 -0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.082 -0.628 0.397 1.00 0.00 H new ATOM 107 N TYR A 17 4.573 -3.333 -0.921 1.00 0.00 N ATOM 108 CA TYR A 17 5.146 -4.540 -0.412 1.00 0.00 C ATOM 109 C TYR A 17 6.613 -4.293 -0.035 1.00 0.00 C ATOM 110 O TYR A 17 7.275 -3.482 -0.683 1.00 0.00 O ATOM 111 CB TYR A 17 5.026 -5.592 -1.520 1.00 0.00 C ATOM 112 CG TYR A 17 4.990 -7.013 -1.068 1.00 0.00 C ATOM 113 CD1 TYR A 17 6.118 -7.661 -0.601 1.00 0.00 C ATOM 114 CD2 TYR A 17 3.799 -7.711 -1.134 1.00 0.00 C ATOM 115 CE1 TYR A 17 6.058 -8.983 -0.200 1.00 0.00 C ATOM 116 CE2 TYR A 17 3.725 -9.024 -0.741 1.00 0.00 C ATOM 117 CZ TYR A 17 4.857 -9.662 -0.271 1.00 0.00 C ATOM 118 OH TYR A 17 4.785 -10.979 0.124 1.00 0.00 O ATOM 0 H TYR A 17 4.412 -3.353 -1.928 1.00 0.00 H new ATOM 0 HA TYR A 17 4.632 -4.883 0.486 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.119 -5.389 -2.090 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.866 -5.469 -2.203 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.056 -7.129 -0.549 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.912 -7.215 -1.501 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.944 -9.481 0.166 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.787 -9.556 -0.799 1.00 0.00 H new ATOM 0 HH TYR A 17 3.868 -11.305 0.011 1.00 0.00 H new ATOM 128 N PRO A 18 7.170 -4.968 0.996 1.00 0.00 N ATOM 129 CA PRO A 18 6.484 -5.951 1.834 1.00 0.00 C ATOM 130 C PRO A 18 5.883 -5.319 3.084 1.00 0.00 C ATOM 131 O PRO A 18 5.437 -6.021 3.993 1.00 0.00 O ATOM 132 CB PRO A 18 7.639 -6.886 2.218 1.00 0.00 C ATOM 133 CG PRO A 18 8.818 -5.979 2.342 1.00 0.00 C ATOM 134 CD PRO A 18 8.565 -4.799 1.429 1.00 0.00 C ATOM 0 HA PRO A 18 5.647 -6.434 1.331 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.436 -7.406 3.154 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.802 -7.650 1.458 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.944 -5.649 3.373 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.734 -6.497 2.059 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.707 -3.853 1.952 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.248 -4.799 0.580 1.00 0.00 H new ATOM 142 N GLU A 19 5.876 -3.992 3.128 1.00 0.00 N ATOM 143 CA GLU A 19 5.330 -3.283 4.272 1.00 0.00 C ATOM 144 C GLU A 19 3.818 -3.482 4.318 1.00 0.00 C ATOM 145 O GLU A 19 3.242 -3.710 5.378 1.00 0.00 O ATOM 146 CB GLU A 19 5.728 -1.805 4.239 1.00 0.00 C ATOM 147 CG GLU A 19 7.224 -1.588 4.197 1.00 0.00 C ATOM 148 CD GLU A 19 7.765 -0.951 5.462 1.00 0.00 C ATOM 149 OE1 GLU A 19 7.789 -1.635 6.507 1.00 0.00 O ATOM 150 OE2 GLU A 19 8.165 0.230 5.409 1.00 0.00 O ATOM 0 H GLU A 19 6.240 -3.391 2.389 1.00 0.00 H new ATOM 0 HA GLU A 19 5.749 -3.692 5.191 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.275 -1.334 3.367 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.320 -1.307 5.118 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.720 -2.545 4.038 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.470 -0.956 3.344 1.00 0.00 H new ATOM 157 N CYS A 20 3.197 -3.499 3.145 1.00 0.00 N ATOM 158 CA CYS A 20 1.782 -3.806 3.051 1.00 0.00 C ATOM 159 C CYS A 20 0.913 -2.858 3.875 1.00 0.00 C ATOM 160 O CYS A 20 -0.061 -3.288 4.494 1.00 0.00 O ATOM 161 CB CYS A 20 1.580 -5.238 3.534 1.00 0.00 C ATOM 162 SG CYS A 20 2.327 -6.516 2.470 1.00 0.00 S ATOM 0 H CYS A 20 3.651 -3.305 2.252 1.00 0.00 H new ATOM 0 HA CYS A 20 1.473 -3.685 2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.997 -5.331 4.537 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.510 -5.432 3.615 1.00 0.00 H new ATOM 167 N LYS A 21 1.241 -1.580 3.874 1.00 0.00 N ATOM 168 CA LYS A 21 0.461 -0.602 4.611 1.00 0.00 C ATOM 169 C LYS A 21 -0.909 -0.453 3.970 1.00 0.00 C ATOM 170 O LYS A 21 -1.011 -0.001 2.835 1.00 0.00 O ATOM 171 CB LYS A 21 1.173 0.746 4.651 1.00 0.00 C ATOM 172 CG LYS A 21 2.455 0.780 5.449 1.00 0.00 C ATOM 173 CD LYS A 21 3.119 2.117 5.221 1.00 0.00 C ATOM 174 CE LYS A 21 4.344 2.026 4.326 1.00 0.00 C ATOM 175 NZ LYS A 21 4.242 0.943 3.313 1.00 0.00 N ATOM 0 H LYS A 21 2.041 -1.194 3.372 1.00 0.00 H new ATOM 0 HA LYS A 21 0.344 -0.952 5.637 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.394 1.051 3.628 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.488 1.487 5.064 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.247 0.635 6.509 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.116 -0.030 5.141 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.399 2.803 4.774 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.409 2.541 6.182 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.488 2.979 3.818 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.227 1.857 4.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.137 0.873 2.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.048 0.039 3.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.469 1.158 2.651 1.00 0.00 H new ATOM 189 N PRO A 22 -1.981 -0.836 4.673 1.00 0.00 N ATOM 190 CA PRO A 22 -3.340 -0.746 4.137 1.00 0.00 C ATOM 191 C PRO A 22 -3.606 0.548 3.404 1.00 0.00 C ATOM 192 O PRO A 22 -4.376 0.589 2.454 1.00 0.00 O ATOM 193 CB PRO A 22 -4.211 -0.860 5.369 1.00 0.00 C ATOM 194 CG PRO A 22 -3.425 -1.751 6.270 1.00 0.00 C ATOM 195 CD PRO A 22 -1.959 -1.400 6.034 1.00 0.00 C ATOM 0 HA PRO A 22 -3.530 -1.518 3.391 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.391 0.114 5.825 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.186 -1.287 5.133 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.701 -1.593 7.313 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.616 -2.800 6.045 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.591 -0.680 6.765 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.316 -2.278 6.099 1.00 0.00 H new ATOM 203 N GLY A 23 -2.984 1.602 3.857 1.00 0.00 N ATOM 204 CA GLY A 23 -3.178 2.888 3.223 1.00 0.00 C ATOM 205 C GLY A 23 -2.620 2.910 1.823 1.00 0.00 C ATOM 206 O GLY A 23 -3.231 3.439 0.911 1.00 0.00 O ATOM 0 H GLY A 23 -2.345 1.603 4.652 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.242 3.123 3.194 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.697 3.664 3.819 1.00 0.00 H new ATOM 210 N CYS A 24 -1.482 2.282 1.635 1.00 0.00 N ATOM 211 CA CYS A 24 -0.901 2.209 0.302 1.00 0.00 C ATOM 212 C CYS A 24 -1.555 1.064 -0.439 1.00 0.00 C ATOM 213 O CYS A 24 -1.739 1.098 -1.656 1.00 0.00 O ATOM 214 CB CYS A 24 0.615 2.001 0.367 1.00 0.00 C ATOM 215 SG CYS A 24 1.451 1.880 -1.245 1.00 0.00 S ATOM 0 H CYS A 24 -0.944 1.821 2.369 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.078 3.149 -0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.055 2.827 0.925 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.817 1.091 0.932 1.00 0.00 H new ATOM 220 N CYS A 25 -1.895 0.049 0.329 1.00 0.00 N ATOM 221 CA CYS A 25 -2.519 -1.131 -0.165 1.00 0.00 C ATOM 222 C CYS A 25 -3.907 -0.896 -0.731 1.00 0.00 C ATOM 223 O CYS A 25 -4.206 -1.298 -1.856 1.00 0.00 O ATOM 224 CB CYS A 25 -2.461 -2.200 0.934 1.00 0.00 C ATOM 225 SG CYS A 25 -0.813 -2.922 1.087 1.00 0.00 S ATOM 0 H CYS A 25 -1.735 0.035 1.336 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.968 -1.492 -1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.753 -1.757 1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.183 -2.987 0.713 1.00 0.00 H new ATOM 230 N GLY A 26 -4.758 -0.297 0.064 1.00 0.00 N ATOM 231 CA GLY A 26 -6.121 -0.078 -0.361 1.00 0.00 C ATOM 232 C GLY A 26 -6.511 1.357 -0.675 1.00 0.00 C ATOM 233 O GLY A 26 -7.573 1.577 -1.257 1.00 0.00 O ATOM 0 H GLY A 26 -4.537 0.045 0.999 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.303 -0.683 -1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.786 -0.449 0.419 1.00 0.00 H new ATOM 237 N GLN A 27 -5.739 2.349 -0.235 1.00 0.00 N ATOM 238 CA GLN A 27 -6.149 3.726 -0.439 1.00 0.00 C ATOM 239 C GLN A 27 -5.014 4.734 -0.325 1.00 0.00 C ATOM 240 O GLN A 27 -4.360 4.846 0.707 1.00 0.00 O ATOM 241 CB GLN A 27 -7.217 4.014 0.602 1.00 0.00 C ATOM 242 CG GLN A 27 -6.691 4.584 1.912 1.00 0.00 C ATOM 243 CD GLN A 27 -7.791 4.827 2.927 1.00 0.00 C ATOM 244 OE1 GLN A 27 -8.271 5.950 3.081 1.00 0.00 O ATOM 245 NE2 GLN A 27 -8.195 3.773 3.626 1.00 0.00 N ATOM 0 H GLN A 27 -4.851 2.226 0.251 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.517 3.836 -1.459 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.937 4.715 0.180 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.757 3.091 0.814 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.958 3.897 2.334 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.172 5.522 1.713 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.769 2.860 3.465 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.932 3.876 4.324 1.00 0.00 H new ATOM 254 N VAL A 28 -4.821 5.507 -1.381 1.00 0.00 N ATOM 255 CA VAL A 28 -3.807 6.537 -1.403 1.00 0.00 C ATOM 256 C VAL A 28 -4.440 7.877 -1.070 1.00 0.00 C ATOM 257 O VAL A 28 -5.144 8.466 -1.888 1.00 0.00 O ATOM 258 CB VAL A 28 -3.148 6.646 -2.785 1.00 0.00 C ATOM 259 CG1 VAL A 28 -1.972 7.611 -2.750 1.00 0.00 C ATOM 260 CG2 VAL A 28 -2.721 5.275 -3.292 1.00 0.00 C ATOM 0 H VAL A 28 -5.363 5.435 -2.242 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.047 6.271 -0.668 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.885 7.044 -3.482 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.521 7.671 -3.741 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.321 8.599 -2.449 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.230 7.255 -2.035 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.257 5.378 -4.273 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.006 4.836 -2.596 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.595 4.628 -3.370 1.00 0.00 H new