USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 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 16 ASN : amide:sc= -0.0584 K(o=-0.24,f=1.2) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= -0.183 USER MOD Set 2.1: A 10 ASN : amide:sc= -0.483 X(o=-0.099,f=0.28) USER MOD Set 2.2: A 13 LYS NZ :NH3+ 178:sc= 0.384 (180deg=0.382) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=0.61) USER MOD Single : A 8 MET CE :methyl -160:sc= -1.21 (180deg=-2.36!) USER MOD Single : A 9 HIS : no HD1:sc= -0.192 X(o=-0.19,f=-0.47) USER MOD Single : A 14 HIS : no HE2:sc= -2.14 K(o=-2.1,f=-4.1) USER MOD Single : A 18 MET CE :methyl -162:sc= -0.569 (180deg=-0.702) USER MOD Single : A 26 LYS NZ :NH3+ -154:sc= -0.145 (180deg=-0.572) USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= -0.419 (180deg=-0.633) USER MOD Single : A 29 GLN : amide:sc= 0.3 X(o=0.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -15.983 1.366 -2.631 1.00 0.00 N ATOM 2 CA SER A 1 -16.706 2.371 -1.782 1.00 0.00 C ATOM 3 C SER A 1 -16.468 2.071 -0.286 1.00 0.00 C ATOM 4 O SER A 1 -17.305 1.482 0.387 1.00 0.00 O ATOM 5 CB SER A 1 -18.194 2.234 -2.152 1.00 0.00 C ATOM 6 OG SER A 1 -18.430 2.866 -3.406 1.00 0.00 O ATOM 0 H1 SER A 1 -16.149 1.577 -3.636 1.00 0.00 H new ATOM 0 H2 SER A 1 -14.963 1.413 -2.432 1.00 0.00 H new ATOM 0 H3 SER A 1 -16.335 0.412 -2.414 1.00 0.00 H new ATOM 0 HA SER A 1 -16.353 3.388 -1.956 1.00 0.00 H new ATOM 0 HB2 SER A 1 -18.471 1.181 -2.205 1.00 0.00 H new ATOM 0 HB3 SER A 1 -18.815 2.689 -1.380 1.00 0.00 H new ATOM 0 HG SER A 1 -19.377 2.778 -3.644 1.00 0.00 H new ATOM 14 N VAL A 2 -15.316 2.468 0.229 1.00 0.00 N ATOM 15 CA VAL A 2 -14.970 2.224 1.664 1.00 0.00 C ATOM 16 C VAL A 2 -14.403 3.539 2.268 1.00 0.00 C ATOM 17 O VAL A 2 -14.958 4.603 2.038 1.00 0.00 O ATOM 18 CB VAL A 2 -13.932 1.058 1.639 1.00 0.00 C ATOM 19 CG1 VAL A 2 -14.590 -0.229 1.122 1.00 0.00 C ATOM 20 CG2 VAL A 2 -12.715 1.402 0.747 1.00 0.00 C ATOM 0 H VAL A 2 -14.595 2.958 -0.300 1.00 0.00 H new ATOM 0 HA VAL A 2 -15.819 1.945 2.288 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.582 0.909 2.661 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.855 -1.034 1.110 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.417 -0.503 1.777 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.966 -0.065 0.112 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.013 0.568 0.753 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.052 1.586 -0.273 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.222 2.294 1.133 1.00 0.00 H new ATOM 30 N SER A 3 -13.306 3.483 3.007 1.00 0.00 N ATOM 31 CA SER A 3 -12.693 4.720 3.591 1.00 0.00 C ATOM 32 C SER A 3 -11.308 4.940 2.969 1.00 0.00 C ATOM 33 O SER A 3 -10.738 4.022 2.408 1.00 0.00 O ATOM 34 CB SER A 3 -12.571 4.446 5.096 1.00 0.00 C ATOM 35 OG SER A 3 -13.846 4.596 5.708 1.00 0.00 O ATOM 0 H SER A 3 -12.810 2.620 3.228 1.00 0.00 H new ATOM 0 HA SER A 3 -13.288 5.613 3.398 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.191 3.438 5.264 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.856 5.135 5.546 1.00 0.00 H new ATOM 0 HG SER A 3 -13.770 4.420 6.669 1.00 0.00 H new ATOM 41 N GLU A 4 -10.753 6.141 3.071 1.00 0.00 N ATOM 42 CA GLU A 4 -9.380 6.398 2.489 1.00 0.00 C ATOM 43 C GLU A 4 -8.336 5.478 3.160 1.00 0.00 C ATOM 44 O GLU A 4 -7.438 4.987 2.503 1.00 0.00 O ATOM 45 CB GLU A 4 -9.048 7.877 2.761 1.00 0.00 C ATOM 46 CG GLU A 4 -8.349 8.496 1.534 1.00 0.00 C ATOM 47 CD GLU A 4 -7.054 7.728 1.198 1.00 0.00 C ATOM 48 OE1 GLU A 4 -6.080 7.897 1.915 1.00 0.00 O ATOM 49 OE2 GLU A 4 -7.065 6.978 0.233 1.00 0.00 O ATOM 0 H GLU A 4 -11.187 6.944 3.527 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.363 6.188 1.419 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.961 8.428 2.985 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.403 7.958 3.636 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.022 8.476 0.677 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.116 9.542 1.732 1.00 0.00 H new ATOM 56 N ILE A 5 -8.485 5.217 4.453 1.00 0.00 N ATOM 57 CA ILE A 5 -7.538 4.293 5.183 1.00 0.00 C ATOM 58 C ILE A 5 -7.656 2.888 4.567 1.00 0.00 C ATOM 59 O ILE A 5 -6.667 2.299 4.163 1.00 0.00 O ATOM 60 CB ILE A 5 -8.009 4.290 6.659 1.00 0.00 C ATOM 61 CG1 ILE A 5 -7.805 5.688 7.282 1.00 0.00 C ATOM 62 CG2 ILE A 5 -7.209 3.257 7.469 1.00 0.00 C ATOM 63 CD1 ILE A 5 -9.148 6.238 7.774 1.00 0.00 C ATOM 0 H ILE A 5 -9.227 5.608 5.033 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.497 4.607 5.111 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.067 4.030 6.684 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.101 5.627 8.112 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.372 6.365 6.545 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.549 3.264 8.505 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.361 2.265 7.044 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.149 3.509 7.433 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.998 7.225 8.213 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.839 6.315 6.935 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.563 5.566 8.525 1.00 0.00 H new ATOM 75 N GLN A 6 -8.878 2.386 4.462 1.00 0.00 N ATOM 76 CA GLN A 6 -9.136 1.045 3.841 1.00 0.00 C ATOM 77 C GLN A 6 -8.712 1.062 2.347 1.00 0.00 C ATOM 78 O GLN A 6 -8.252 0.061 1.834 1.00 0.00 O ATOM 79 CB GLN A 6 -10.655 0.842 4.031 1.00 0.00 C ATOM 80 CG GLN A 6 -11.191 -0.285 3.153 1.00 0.00 C ATOM 81 CD GLN A 6 -10.679 -1.646 3.654 1.00 0.00 C ATOM 82 OE1 GLN A 6 -9.620 -2.094 3.257 1.00 0.00 O ATOM 83 NE2 GLN A 6 -11.390 -2.328 4.514 1.00 0.00 N ATOM 0 H GLN A 6 -9.717 2.864 4.789 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.568 0.230 4.289 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.864 0.618 5.077 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.178 1.768 3.793 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -12.281 -0.274 3.162 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.879 -0.130 2.120 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -12.279 -1.956 4.850 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.056 -3.232 4.849 1.00 0.00 H new ATOM 92 N LEU A 7 -8.838 2.201 1.670 1.00 0.00 N ATOM 93 CA LEU A 7 -8.415 2.315 0.224 1.00 0.00 C ATOM 94 C LEU A 7 -6.903 2.033 0.099 1.00 0.00 C ATOM 95 O LEU A 7 -6.481 1.312 -0.790 1.00 0.00 O ATOM 96 CB LEU A 7 -8.733 3.766 -0.188 1.00 0.00 C ATOM 97 CG LEU A 7 -8.925 3.856 -1.709 1.00 0.00 C ATOM 98 CD1 LEU A 7 -10.015 4.884 -2.026 1.00 0.00 C ATOM 99 CD2 LEU A 7 -7.610 4.288 -2.371 1.00 0.00 C ATOM 0 H LEU A 7 -9.220 3.060 2.066 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.932 1.599 -0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.635 4.107 0.320 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.923 4.426 0.123 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.220 2.880 -2.093 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.152 4.948 -3.105 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.951 4.577 -1.559 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.719 5.859 -1.639 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.749 4.351 -3.450 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.312 5.263 -1.986 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.833 3.557 -2.148 1.00 0.00 H new ATOM 111 N MET A 8 -6.097 2.571 1.014 1.00 0.00 N ATOM 112 CA MET A 8 -4.606 2.310 0.994 1.00 0.00 C ATOM 113 C MET A 8 -4.354 0.824 1.289 1.00 0.00 C ATOM 114 O MET A 8 -3.519 0.200 0.659 1.00 0.00 O ATOM 115 CB MET A 8 -3.987 3.175 2.106 1.00 0.00 C ATOM 116 CG MET A 8 -4.239 4.653 1.817 1.00 0.00 C ATOM 117 SD MET A 8 -3.231 5.677 2.920 1.00 0.00 S ATOM 118 CE MET A 8 -4.476 5.930 4.210 1.00 0.00 C ATOM 0 H MET A 8 -6.413 3.178 1.770 1.00 0.00 H new ATOM 0 HA MET A 8 -4.169 2.553 0.025 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.418 2.906 3.070 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.916 2.986 2.172 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.997 4.876 0.778 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.295 4.885 1.955 1.00 0.00 H new ATOM 0 HE1 MET A 8 -4.210 6.803 4.806 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.451 6.089 3.749 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.518 5.051 4.853 1.00 0.00 H new ATOM 128 N HIS A 9 -5.103 0.261 2.232 1.00 0.00 N ATOM 129 CA HIS A 9 -4.961 -1.205 2.579 1.00 0.00 C ATOM 130 C HIS A 9 -5.336 -2.071 1.357 1.00 0.00 C ATOM 131 O HIS A 9 -4.647 -3.029 1.048 1.00 0.00 O ATOM 132 CB HIS A 9 -5.936 -1.481 3.744 1.00 0.00 C ATOM 133 CG HIS A 9 -5.517 -0.735 4.992 1.00 0.00 C ATOM 134 ND1 HIS A 9 -4.188 -0.588 5.374 1.00 0.00 N ATOM 135 CD2 HIS A 9 -6.252 -0.086 5.952 1.00 0.00 C ATOM 136 CE1 HIS A 9 -4.171 0.124 6.515 1.00 0.00 C ATOM 137 NE2 HIS A 9 -5.402 0.456 6.910 1.00 0.00 N ATOM 0 H HIS A 9 -5.808 0.759 2.776 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.936 -1.448 2.861 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.944 -1.181 3.458 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.969 -2.551 3.950 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -7.329 -0.008 5.962 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.271 0.394 7.047 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.663 0.992 7.737 1.00 0.00 H new ATOM 145 N ASN A 10 -6.409 -1.713 0.650 1.00 0.00 N ATOM 146 CA ASN A 10 -6.836 -2.480 -0.581 1.00 0.00 C ATOM 147 C ASN A 10 -5.739 -2.410 -1.661 1.00 0.00 C ATOM 148 O ASN A 10 -5.482 -3.383 -2.347 1.00 0.00 O ATOM 149 CB ASN A 10 -8.116 -1.797 -1.092 1.00 0.00 C ATOM 150 CG ASN A 10 -9.347 -2.414 -0.416 1.00 0.00 C ATOM 151 OD1 ASN A 10 -9.580 -3.604 -0.513 1.00 0.00 O ATOM 152 ND2 ASN A 10 -10.156 -1.650 0.265 1.00 0.00 N ATOM 0 H ASN A 10 -7.005 -0.918 0.880 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.007 -3.531 -0.350 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.075 -0.728 -0.884 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.191 -1.909 -2.174 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.980 -2.051 0.713 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.965 -0.652 0.349 1.00 0.00 H new ATOM 159 N LEU A 11 -5.080 -1.267 -1.796 1.00 0.00 N ATOM 160 CA LEU A 11 -3.979 -1.124 -2.809 1.00 0.00 C ATOM 161 C LEU A 11 -2.588 -1.292 -2.144 1.00 0.00 C ATOM 162 O LEU A 11 -1.589 -0.840 -2.683 1.00 0.00 O ATOM 163 CB LEU A 11 -4.145 0.296 -3.377 1.00 0.00 C ATOM 164 CG LEU A 11 -5.289 0.318 -4.402 1.00 0.00 C ATOM 165 CD1 LEU A 11 -5.864 1.734 -4.500 1.00 0.00 C ATOM 166 CD2 LEU A 11 -4.759 -0.118 -5.775 1.00 0.00 C ATOM 0 H LEU A 11 -5.263 -0.429 -1.244 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.039 -1.886 -3.586 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.355 0.998 -2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.217 0.620 -3.848 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.073 -0.369 -4.083 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.675 1.748 -5.228 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.245 2.040 -3.526 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.081 2.423 -4.816 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.572 -0.102 -6.501 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.973 0.566 -6.095 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.355 -1.128 -5.705 1.00 0.00 H new ATOM 178 N GLY A 12 -2.513 -1.944 -0.986 1.00 0.00 N ATOM 179 CA GLY A 12 -1.201 -2.138 -0.292 1.00 0.00 C ATOM 180 C GLY A 12 -0.963 -3.626 0.022 1.00 0.00 C ATOM 181 O GLY A 12 -0.454 -3.948 1.083 1.00 0.00 O ATOM 0 H GLY A 12 -3.315 -2.346 -0.501 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.393 -1.760 -0.919 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.184 -1.560 0.632 1.00 0.00 H new ATOM 185 N LYS A 13 -1.315 -4.530 -0.888 1.00 0.00 N ATOM 186 CA LYS A 13 -1.092 -6.008 -0.643 1.00 0.00 C ATOM 187 C LYS A 13 -1.026 -6.834 -1.961 1.00 0.00 C ATOM 188 O LYS A 13 -0.273 -7.787 -2.047 1.00 0.00 O ATOM 189 CB LYS A 13 -2.244 -6.455 0.300 1.00 0.00 C ATOM 190 CG LYS A 13 -3.431 -7.090 -0.452 1.00 0.00 C ATOM 191 CD LYS A 13 -4.301 -5.999 -1.090 1.00 0.00 C ATOM 192 CE LYS A 13 -5.650 -5.927 -0.365 1.00 0.00 C ATOM 193 NZ LYS A 13 -6.697 -5.914 -1.434 1.00 0.00 N ATOM 0 H LYS A 13 -1.745 -4.306 -1.785 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.121 -6.189 -0.182 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.855 -7.171 1.024 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.599 -5.592 0.864 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.062 -7.767 -1.222 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.030 -7.686 0.237 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.794 -5.036 -1.033 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.456 -6.215 -2.147 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.782 -6.782 0.299 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.713 -5.031 0.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.640 -5.900 -0.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.578 -5.068 -2.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.602 -6.766 -2.023 1.00 0.00 H new ATOM 207 N HIS A 14 -1.822 -6.486 -2.964 1.00 0.00 N ATOM 208 CA HIS A 14 -1.844 -7.246 -4.282 1.00 0.00 C ATOM 209 C HIS A 14 -0.433 -7.458 -4.884 1.00 0.00 C ATOM 210 O HIS A 14 -0.123 -8.532 -5.364 1.00 0.00 O ATOM 211 CB HIS A 14 -2.752 -6.434 -5.259 1.00 0.00 C ATOM 212 CG HIS A 14 -2.368 -4.962 -5.292 1.00 0.00 C ATOM 213 ND1 HIS A 14 -1.421 -4.454 -6.171 1.00 0.00 N ATOM 214 CD2 HIS A 14 -2.758 -3.899 -4.516 1.00 0.00 C ATOM 215 CE1 HIS A 14 -1.274 -3.146 -5.894 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.068 -2.758 -4.899 1.00 0.00 N ATOM 0 H HIS A 14 -2.467 -5.697 -2.926 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.235 -8.249 -4.114 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.673 -6.853 -6.262 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.794 -6.532 -4.954 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -0.927 -4.977 -6.894 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.492 -3.944 -3.725 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.594 -2.490 -6.416 1.00 0.00 H new ATOM 224 N LEU A 15 0.367 -6.417 -4.853 1.00 0.00 N ATOM 225 CA LEU A 15 1.793 -6.371 -5.392 1.00 0.00 C ATOM 226 C LEU A 15 2.459 -7.762 -5.546 1.00 0.00 C ATOM 227 O LEU A 15 2.631 -8.230 -6.660 1.00 0.00 O ATOM 228 CB LEU A 15 2.615 -5.509 -4.389 1.00 0.00 C ATOM 229 CG LEU A 15 1.861 -4.231 -3.971 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.055 -4.502 -2.699 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.857 -3.108 -3.696 1.00 0.00 C ATOM 0 H LEU A 15 0.076 -5.527 -4.448 1.00 0.00 H new ATOM 0 HA LEU A 15 1.768 -5.952 -6.398 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.842 -6.102 -3.503 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.568 -5.236 -4.842 1.00 0.00 H new ATOM 0 HG LEU A 15 1.190 -3.936 -4.778 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.523 -3.597 -2.406 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.337 -5.300 -2.886 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.730 -4.802 -1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.318 -2.208 -3.401 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.530 -3.407 -2.893 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.435 -2.906 -4.598 1.00 0.00 H new ATOM 243 N ASN A 16 2.848 -8.410 -4.446 1.00 0.00 N ATOM 244 CA ASN A 16 3.526 -9.755 -4.533 1.00 0.00 C ATOM 245 C ASN A 16 3.597 -10.428 -3.137 1.00 0.00 C ATOM 246 O ASN A 16 2.875 -11.373 -2.871 1.00 0.00 O ATOM 247 CB ASN A 16 4.928 -9.443 -5.103 1.00 0.00 C ATOM 248 CG ASN A 16 5.736 -10.731 -5.260 1.00 0.00 C ATOM 249 OD1 ASN A 16 5.473 -11.530 -6.137 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.718 -10.964 -4.440 1.00 0.00 N ATOM 0 H ASN A 16 2.721 -8.058 -3.497 1.00 0.00 H new ATOM 0 HA ASN A 16 2.986 -10.462 -5.164 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.833 -8.945 -6.068 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.453 -8.755 -4.440 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.268 -11.818 -4.533 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.938 -10.293 -3.704 1.00 0.00 H new ATOM 257 N SER A 17 4.457 -9.935 -2.262 1.00 0.00 N ATOM 258 CA SER A 17 4.615 -10.499 -0.866 1.00 0.00 C ATOM 259 C SER A 17 5.450 -9.506 -0.035 1.00 0.00 C ATOM 260 O SER A 17 5.019 -9.046 1.009 1.00 0.00 O ATOM 261 CB SER A 17 5.325 -11.865 -1.005 1.00 0.00 C ATOM 262 OG SER A 17 6.579 -11.716 -1.666 1.00 0.00 O ATOM 0 H SER A 17 5.072 -9.146 -2.461 1.00 0.00 H new ATOM 0 HA SER A 17 3.659 -10.641 -0.362 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.478 -12.303 -0.019 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.693 -12.554 -1.565 1.00 0.00 H new ATOM 0 HG SER A 17 7.014 -12.591 -1.743 1.00 0.00 H new ATOM 268 N MET A 18 6.614 -9.137 -0.543 1.00 0.00 N ATOM 269 CA MET A 18 7.484 -8.123 0.134 1.00 0.00 C ATOM 270 C MET A 18 7.279 -6.736 -0.525 1.00 0.00 C ATOM 271 O MET A 18 7.654 -5.727 0.049 1.00 0.00 O ATOM 272 CB MET A 18 8.929 -8.611 -0.068 1.00 0.00 C ATOM 273 CG MET A 18 9.235 -9.762 0.899 1.00 0.00 C ATOM 274 SD MET A 18 9.460 -9.109 2.576 1.00 0.00 S ATOM 275 CE MET A 18 7.923 -9.751 3.289 1.00 0.00 C ATOM 0 H MET A 18 6.997 -9.506 -1.413 1.00 0.00 H new ATOM 0 HA MET A 18 7.247 -8.019 1.193 1.00 0.00 H new ATOM 0 HB2 MET A 18 9.069 -8.943 -1.097 1.00 0.00 H new ATOM 0 HB3 MET A 18 9.626 -7.790 0.100 1.00 0.00 H new ATOM 0 HG2 MET A 18 8.420 -10.486 0.887 1.00 0.00 H new ATOM 0 HG3 MET A 18 10.134 -10.288 0.580 1.00 0.00 H new ATOM 0 HE1 MET A 18 7.696 -9.212 4.209 1.00 0.00 H new ATOM 0 HE2 MET A 18 7.108 -9.615 2.578 1.00 0.00 H new ATOM 0 HE3 MET A 18 8.039 -10.812 3.509 1.00 0.00 H new ATOM 285 N GLU A 19 6.672 -6.677 -1.721 1.00 0.00 N ATOM 286 CA GLU A 19 6.429 -5.357 -2.407 1.00 0.00 C ATOM 287 C GLU A 19 5.444 -4.502 -1.597 1.00 0.00 C ATOM 288 O GLU A 19 5.629 -3.311 -1.486 1.00 0.00 O ATOM 289 CB GLU A 19 5.865 -5.692 -3.799 1.00 0.00 C ATOM 290 CG GLU A 19 6.941 -6.381 -4.666 1.00 0.00 C ATOM 291 CD GLU A 19 8.232 -5.539 -4.713 1.00 0.00 C ATOM 292 OE1 GLU A 19 8.210 -4.473 -5.310 1.00 0.00 O ATOM 293 OE2 GLU A 19 9.219 -5.976 -4.143 1.00 0.00 O ATOM 0 H GLU A 19 6.341 -7.492 -2.237 1.00 0.00 H new ATOM 0 HA GLU A 19 7.347 -4.775 -2.492 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.997 -6.344 -3.699 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.524 -4.780 -4.289 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.161 -7.369 -4.262 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.560 -6.527 -5.677 1.00 0.00 H new ATOM 300 N ARG A 20 4.426 -5.105 -1.000 1.00 0.00 N ATOM 301 CA ARG A 20 3.456 -4.311 -0.144 1.00 0.00 C ATOM 302 C ARG A 20 4.173 -3.763 1.105 1.00 0.00 C ATOM 303 O ARG A 20 3.857 -2.682 1.562 1.00 0.00 O ATOM 304 CB ARG A 20 2.291 -5.239 0.285 1.00 0.00 C ATOM 305 CG ARG A 20 2.774 -6.623 0.750 1.00 0.00 C ATOM 306 CD ARG A 20 2.443 -7.652 -0.336 1.00 0.00 C ATOM 307 NE ARG A 20 1.313 -8.460 0.217 1.00 0.00 N ATOM 308 CZ ARG A 20 1.350 -9.767 0.166 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.898 -10.392 -0.898 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.838 -10.448 1.181 1.00 0.00 N ATOM 0 H ARG A 20 4.225 -6.103 -1.066 1.00 0.00 H new ATOM 0 HA ARG A 20 3.069 -3.470 -0.719 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.732 -4.764 1.091 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.603 -5.361 -0.551 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.848 -6.605 0.938 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.291 -6.896 1.688 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.158 -7.163 -1.267 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.305 -8.281 -0.557 1.00 0.00 H new ATOM 0 HE ARG A 20 0.510 -7.991 0.636 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.520 -9.858 -1.681 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.925 -11.411 -0.941 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.186 -9.957 2.004 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.868 -11.467 1.144 1.00 0.00 H new ATOM 324 N VAL A 21 5.145 -4.499 1.643 1.00 0.00 N ATOM 325 CA VAL A 21 5.905 -4.022 2.857 1.00 0.00 C ATOM 326 C VAL A 21 6.644 -2.710 2.515 1.00 0.00 C ATOM 327 O VAL A 21 6.435 -1.705 3.172 1.00 0.00 O ATOM 328 CB VAL A 21 6.898 -5.158 3.220 1.00 0.00 C ATOM 329 CG1 VAL A 21 7.797 -4.725 4.386 1.00 0.00 C ATOM 330 CG2 VAL A 21 6.123 -6.421 3.632 1.00 0.00 C ATOM 0 H VAL A 21 5.439 -5.409 1.288 1.00 0.00 H new ATOM 0 HA VAL A 21 5.249 -3.810 3.701 1.00 0.00 H new ATOM 0 HB VAL A 21 7.513 -5.371 2.345 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.489 -5.531 4.631 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.361 -3.837 4.100 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.181 -4.499 5.256 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.827 -7.214 3.885 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.500 -6.199 4.498 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.492 -6.747 2.805 1.00 0.00 H new ATOM 340 N GLU A 22 7.475 -2.714 1.478 1.00 0.00 N ATOM 341 CA GLU A 22 8.213 -1.456 1.068 1.00 0.00 C ATOM 342 C GLU A 22 7.234 -0.386 0.527 1.00 0.00 C ATOM 343 O GLU A 22 7.443 0.792 0.738 1.00 0.00 O ATOM 344 CB GLU A 22 9.252 -1.875 -0.007 1.00 0.00 C ATOM 345 CG GLU A 22 8.563 -2.435 -1.267 1.00 0.00 C ATOM 346 CD GLU A 22 9.511 -3.364 -2.036 1.00 0.00 C ATOM 347 OE1 GLU A 22 9.765 -4.457 -1.554 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.951 -2.976 -3.105 1.00 0.00 O ATOM 0 H GLU A 22 7.672 -3.532 0.901 1.00 0.00 H new ATOM 0 HA GLU A 22 8.713 -1.002 1.924 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.865 -1.015 -0.277 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.923 -2.627 0.407 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.663 -2.980 -0.983 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.249 -1.614 -1.911 1.00 0.00 H new ATOM 355 N TRP A 23 6.170 -0.791 -0.155 1.00 0.00 N ATOM 356 CA TRP A 23 5.169 0.166 -0.702 1.00 0.00 C ATOM 357 C TRP A 23 4.400 0.884 0.420 1.00 0.00 C ATOM 358 O TRP A 23 4.115 2.058 0.297 1.00 0.00 O ATOM 359 CB TRP A 23 4.263 -0.739 -1.541 1.00 0.00 C ATOM 360 CG TRP A 23 3.260 0.051 -2.269 1.00 0.00 C ATOM 361 CD1 TRP A 23 3.367 0.431 -3.538 1.00 0.00 C ATOM 362 CD2 TRP A 23 2.006 0.537 -1.780 1.00 0.00 C ATOM 363 NE1 TRP A 23 2.225 1.144 -3.883 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.349 1.231 -2.811 1.00 0.00 C ATOM 365 CE3 TRP A 23 1.401 0.430 -0.538 1.00 0.00 C ATOM 366 CZ2 TRP A 23 0.096 1.811 -2.605 1.00 0.00 C ATOM 367 CZ3 TRP A 23 0.144 1.005 -0.312 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.512 1.696 -1.346 1.00 0.00 C ATOM 0 H TRP A 23 5.963 -1.770 -0.352 1.00 0.00 H new ATOM 0 HA TRP A 23 5.612 0.976 -1.282 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.866 -1.309 -2.248 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.764 -1.460 -0.894 1.00 0.00 H new ATOM 0 HD1 TRP A 23 4.201 0.221 -4.191 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.054 1.550 -4.803 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.901 -0.099 0.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.399 2.342 -3.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.322 0.917 0.658 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.482 2.137 -1.171 1.00 0.00 H new ATOM 379 N LEU A 24 4.073 0.202 1.504 1.00 0.00 N ATOM 380 CA LEU A 24 3.323 0.869 2.632 1.00 0.00 C ATOM 381 C LEU A 24 4.188 1.939 3.353 1.00 0.00 C ATOM 382 O LEU A 24 3.653 2.738 4.106 1.00 0.00 O ATOM 383 CB LEU A 24 2.928 -0.261 3.601 1.00 0.00 C ATOM 384 CG LEU A 24 1.702 -1.018 3.056 1.00 0.00 C ATOM 385 CD1 LEU A 24 1.581 -2.375 3.759 1.00 0.00 C ATOM 386 CD2 LEU A 24 0.426 -0.201 3.308 1.00 0.00 C ATOM 0 H LEU A 24 4.292 -0.783 1.656 1.00 0.00 H new ATOM 0 HA LEU A 24 2.451 1.402 2.253 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.763 -0.949 3.730 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.703 0.154 4.584 1.00 0.00 H new ATOM 0 HG LEU A 24 1.827 -1.170 1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.713 -2.909 3.372 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.481 -2.962 3.574 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.463 -2.220 4.831 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.436 -0.743 2.920 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.302 -0.041 4.379 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.505 0.762 2.804 1.00 0.00 H new ATOM 398 N ARG A 25 5.502 1.978 3.121 1.00 0.00 N ATOM 399 CA ARG A 25 6.376 3.014 3.788 1.00 0.00 C ATOM 400 C ARG A 25 6.994 3.989 2.768 1.00 0.00 C ATOM 401 O ARG A 25 6.977 5.190 2.981 1.00 0.00 O ATOM 402 CB ARG A 25 7.506 2.279 4.553 1.00 0.00 C ATOM 403 CG ARG A 25 8.128 1.117 3.758 1.00 0.00 C ATOM 404 CD ARG A 25 9.211 0.437 4.610 1.00 0.00 C ATOM 405 NE ARG A 25 8.856 -1.014 4.632 1.00 0.00 N ATOM 406 CZ ARG A 25 9.800 -1.926 4.680 1.00 0.00 C ATOM 407 NH1 ARG A 25 10.550 -2.157 3.622 1.00 0.00 N ATOM 408 NH2 ARG A 25 9.991 -2.608 5.788 1.00 0.00 N ATOM 0 H ARG A 25 5.996 1.337 2.500 1.00 0.00 H new ATOM 0 HA ARG A 25 5.760 3.602 4.469 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.288 2.995 4.807 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.108 1.895 5.492 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.358 0.395 3.485 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.561 1.488 2.829 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.201 0.591 4.181 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.233 0.850 5.618 1.00 0.00 H new ATOM 0 HE ARG A 25 7.876 -1.298 4.610 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.398 -1.627 2.764 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.283 -2.866 3.661 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.407 -2.428 6.605 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.723 -3.317 5.831 1.00 0.00 H new ATOM 422 N LYS A 26 7.561 3.482 1.685 1.00 0.00 N ATOM 423 CA LYS A 26 8.219 4.378 0.665 1.00 0.00 C ATOM 424 C LYS A 26 7.197 5.153 -0.209 1.00 0.00 C ATOM 425 O LYS A 26 7.579 6.108 -0.852 1.00 0.00 O ATOM 426 CB LYS A 26 9.215 3.467 -0.129 1.00 0.00 C ATOM 427 CG LYS A 26 8.953 3.457 -1.643 1.00 0.00 C ATOM 428 CD LYS A 26 7.603 2.803 -1.894 1.00 0.00 C ATOM 429 CE LYS A 26 7.790 1.422 -2.548 1.00 0.00 C ATOM 430 NZ LYS A 26 6.713 1.307 -3.582 1.00 0.00 N ATOM 0 H LYS A 26 7.595 2.487 1.465 1.00 0.00 H new ATOM 0 HA LYS A 26 8.770 5.191 1.138 1.00 0.00 H new ATOM 0 HB2 LYS A 26 10.234 3.808 0.054 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.147 2.448 0.251 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.960 4.474 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.741 2.910 -2.160 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.062 2.697 -0.953 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.998 3.439 -2.540 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.777 1.335 -3.001 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.708 0.625 -1.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.493 0.304 -3.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.859 1.799 -3.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.038 1.739 -4.471 1.00 0.00 H new ATOM 444 N LYS A 27 5.920 4.764 -0.238 1.00 0.00 N ATOM 445 CA LYS A 27 4.899 5.500 -1.074 1.00 0.00 C ATOM 446 C LYS A 27 4.875 6.999 -0.757 1.00 0.00 C ATOM 447 O LYS A 27 5.028 7.820 -1.647 1.00 0.00 O ATOM 448 CB LYS A 27 3.542 4.885 -0.710 1.00 0.00 C ATOM 449 CG LYS A 27 3.027 4.107 -1.907 1.00 0.00 C ATOM 450 CD LYS A 27 1.705 4.710 -2.415 1.00 0.00 C ATOM 451 CE LYS A 27 1.906 6.182 -2.839 1.00 0.00 C ATOM 452 NZ LYS A 27 2.543 6.143 -4.193 1.00 0.00 N ATOM 0 H LYS A 27 5.550 3.969 0.283 1.00 0.00 H new ATOM 0 HA LYS A 27 5.138 5.404 -2.133 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.644 4.227 0.153 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.834 5.667 -0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.770 4.121 -2.704 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.875 3.063 -1.632 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.336 4.130 -3.260 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.948 4.651 -1.633 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.954 6.711 -2.872 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.539 6.710 -2.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.564 7.102 -4.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.515 5.782 -4.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.994 5.518 -4.817 1.00 0.00 H new ATOM 466 N LEU A 28 4.672 7.349 0.501 1.00 0.00 N ATOM 467 CA LEU A 28 4.624 8.798 0.899 1.00 0.00 C ATOM 468 C LEU A 28 5.958 9.523 0.576 1.00 0.00 C ATOM 469 O LEU A 28 5.954 10.705 0.274 1.00 0.00 O ATOM 470 CB LEU A 28 4.312 8.834 2.416 1.00 0.00 C ATOM 471 CG LEU A 28 5.411 8.124 3.242 1.00 0.00 C ATOM 472 CD1 LEU A 28 6.245 9.162 4.000 1.00 0.00 C ATOM 473 CD2 LEU A 28 4.760 7.164 4.245 1.00 0.00 C ATOM 0 H LEU A 28 4.538 6.690 1.268 1.00 0.00 H new ATOM 0 HA LEU A 28 3.855 9.326 0.335 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.221 9.869 2.745 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.351 8.355 2.602 1.00 0.00 H new ATOM 0 HG LEU A 28 6.059 7.564 2.567 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.017 8.656 4.580 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.713 9.842 3.289 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.599 9.727 4.672 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.535 6.664 4.826 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.109 7.725 4.915 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.173 6.419 3.707 1.00 0.00 H new ATOM 485 N GLN A 29 7.083 8.816 0.614 1.00 0.00 N ATOM 486 CA GLN A 29 8.412 9.448 0.284 1.00 0.00 C ATOM 487 C GLN A 29 8.564 9.570 -1.245 1.00 0.00 C ATOM 488 O GLN A 29 8.953 10.609 -1.751 1.00 0.00 O ATOM 489 CB GLN A 29 9.486 8.497 0.848 1.00 0.00 C ATOM 490 CG GLN A 29 9.464 8.514 2.382 1.00 0.00 C ATOM 491 CD GLN A 29 10.327 7.367 2.920 1.00 0.00 C ATOM 492 OE1 GLN A 29 11.531 7.494 3.019 1.00 0.00 O ATOM 493 NE2 GLN A 29 9.760 6.243 3.276 1.00 0.00 N ATOM 0 H GLN A 29 7.131 7.827 0.860 1.00 0.00 H new ATOM 0 HA GLN A 29 8.502 10.448 0.709 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.309 7.484 0.487 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.471 8.796 0.489 1.00 0.00 H new ATOM 0 HG2 GLN A 29 9.839 9.469 2.751 1.00 0.00 H new ATOM 0 HG3 GLN A 29 8.440 8.413 2.742 1.00 0.00 H new ATOM 0 HE21 GLN A 29 8.749 6.133 3.194 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.329 5.476 3.636 1.00 0.00 H new ATOM 502 N ASP A 30 8.254 8.504 -1.972 1.00 0.00 N ATOM 503 CA ASP A 30 8.361 8.504 -3.470 1.00 0.00 C ATOM 504 C ASP A 30 7.179 7.725 -4.070 1.00 0.00 C ATOM 505 O ASP A 30 6.840 6.648 -3.600 1.00 0.00 O ATOM 506 CB ASP A 30 9.688 7.789 -3.789 1.00 0.00 C ATOM 507 CG ASP A 30 10.879 8.662 -3.363 1.00 0.00 C ATOM 508 OD1 ASP A 30 11.228 9.562 -4.110 1.00 0.00 O ATOM 509 OD2 ASP A 30 11.417 8.415 -2.295 1.00 0.00 O ATOM 0 H ASP A 30 7.927 7.623 -1.576 1.00 0.00 H new ATOM 0 HA ASP A 30 8.339 9.512 -3.885 1.00 0.00 H new ATOM 0 HB2 ASP A 30 9.727 6.831 -3.271 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.747 7.577 -4.856 1.00 0.00 H new ATOM 514 N VAL A 31 6.549 8.265 -5.101 1.00 0.00 N ATOM 515 CA VAL A 31 5.369 7.566 -5.746 1.00 0.00 C ATOM 516 C VAL A 31 5.760 6.165 -6.296 1.00 0.00 C ATOM 517 O VAL A 31 6.862 6.013 -6.811 1.00 0.00 O ATOM 518 CB VAL A 31 4.862 8.520 -6.865 1.00 0.00 C ATOM 519 CG1 VAL A 31 5.864 8.611 -8.031 1.00 0.00 C ATOM 520 CG2 VAL A 31 3.512 8.019 -7.396 1.00 0.00 C ATOM 521 OXT VAL A 31 4.946 5.266 -6.173 1.00 0.00 O ATOM 0 H VAL A 31 6.800 9.159 -5.524 1.00 0.00 H new ATOM 0 HA VAL A 31 4.580 7.371 -5.020 1.00 0.00 H new ATOM 0 HB VAL A 31 4.753 9.514 -6.432 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.475 9.286 -8.793 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.817 8.990 -7.663 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.010 7.621 -8.464 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.158 8.689 -8.180 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.631 7.015 -7.803 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.787 7.997 -6.583 1.00 0.00 H new TER 531 VAL A 31