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 17 SER OG : rot 180:sc=-0.00417 USER MOD Set 1.2: A 18 MET CE :methyl 165:sc=-0.00853 (180deg=-0.307) 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= -0.0269 K(o=-0.027,f=-0.82) USER MOD Single : A 8 MET CE :methyl 174:sc= -1.41 (180deg=-1.5) USER MOD Single : A 9 HIS : no HE2:sc= -0.562 X(o=-0.56,f=-1) USER MOD Single : A 10 ASN : amide:sc= 0.402 X(o=0.4,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0.202 (180deg=0.202) USER MOD Single : A 14 HIS : no HE2:sc= -3.1 K(o=-3.1,f=-7.2!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -154:sc= -0.217 (180deg=-0.667) USER MOD Single : A 27 LYS NZ :NH3+ -141:sc= 0.216 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -15.474 1.631 -3.027 1.00 0.00 N ATOM 2 CA SER A 1 -16.167 2.804 -2.397 1.00 0.00 C ATOM 3 C SER A 1 -16.107 2.693 -0.858 1.00 0.00 C ATOM 4 O SER A 1 -17.061 2.279 -0.212 1.00 0.00 O ATOM 5 CB SER A 1 -17.618 2.752 -2.907 1.00 0.00 C ATOM 6 OG SER A 1 -17.668 3.240 -4.242 1.00 0.00 O ATOM 0 H1 SER A 1 -15.520 1.716 -4.063 1.00 0.00 H new ATOM 0 H2 SER A 1 -14.479 1.613 -2.725 1.00 0.00 H new ATOM 0 H3 SER A 1 -15.942 0.751 -2.730 1.00 0.00 H new ATOM 0 HA SER A 1 -15.695 3.751 -2.659 1.00 0.00 H new ATOM 0 HB2 SER A 1 -17.992 1.729 -2.868 1.00 0.00 H new ATOM 0 HB3 SER A 1 -18.263 3.352 -2.265 1.00 0.00 H new ATOM 0 HG SER A 1 -18.591 3.206 -4.568 1.00 0.00 H new ATOM 14 N VAL A 2 -14.977 3.056 -0.274 1.00 0.00 N ATOM 15 CA VAL A 2 -14.802 2.983 1.212 1.00 0.00 C ATOM 16 C VAL A 2 -14.193 4.324 1.710 1.00 0.00 C ATOM 17 O VAL A 2 -14.689 5.382 1.351 1.00 0.00 O ATOM 18 CB VAL A 2 -13.881 1.750 1.459 1.00 0.00 C ATOM 19 CG1 VAL A 2 -14.620 0.457 1.088 1.00 0.00 C ATOM 20 CG2 VAL A 2 -12.575 1.841 0.635 1.00 0.00 C ATOM 0 H VAL A 2 -14.161 3.404 -0.778 1.00 0.00 H new ATOM 0 HA VAL A 2 -15.733 2.854 1.764 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.622 1.742 2.518 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.968 -0.398 1.264 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.517 0.362 1.700 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.901 0.488 0.035 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.958 0.964 0.833 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.817 1.882 -0.427 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.028 2.741 0.918 1.00 0.00 H new ATOM 30 N SER A 3 -13.133 4.300 2.508 1.00 0.00 N ATOM 31 CA SER A 3 -12.502 5.567 2.996 1.00 0.00 C ATOM 32 C SER A 3 -11.095 5.718 2.396 1.00 0.00 C ATOM 33 O SER A 3 -10.532 4.764 1.885 1.00 0.00 O ATOM 34 CB SER A 3 -12.422 5.422 4.521 1.00 0.00 C ATOM 35 OG SER A 3 -13.706 5.660 5.086 1.00 0.00 O ATOM 0 H SER A 3 -12.683 3.446 2.838 1.00 0.00 H new ATOM 0 HA SER A 3 -13.073 6.449 2.705 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.076 4.423 4.785 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.697 6.128 4.927 1.00 0.00 H new ATOM 0 HG SER A 3 -13.657 5.566 6.060 1.00 0.00 H new ATOM 41 N GLU A 4 -10.518 6.906 2.476 1.00 0.00 N ATOM 42 CA GLU A 4 -9.121 7.127 1.933 1.00 0.00 C ATOM 43 C GLU A 4 -8.109 6.249 2.704 1.00 0.00 C ATOM 44 O GLU A 4 -7.153 5.759 2.130 1.00 0.00 O ATOM 45 CB GLU A 4 -8.814 8.622 2.140 1.00 0.00 C ATOM 46 CG GLU A 4 -9.176 9.413 0.870 1.00 0.00 C ATOM 47 CD GLU A 4 -10.703 9.497 0.712 1.00 0.00 C ATOM 48 OE1 GLU A 4 -11.301 10.357 1.340 1.00 0.00 O ATOM 49 OE2 GLU A 4 -11.248 8.697 -0.033 1.00 0.00 O ATOM 0 H GLU A 4 -10.951 7.730 2.892 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.049 6.854 0.880 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.379 9.004 2.990 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.758 8.756 2.374 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.753 10.416 0.925 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.739 8.931 -0.004 1.00 0.00 H new ATOM 56 N ILE A 5 -8.350 6.025 3.990 1.00 0.00 N ATOM 57 CA ILE A 5 -7.451 5.150 4.827 1.00 0.00 C ATOM 58 C ILE A 5 -7.647 3.684 4.400 1.00 0.00 C ATOM 59 O ILE A 5 -6.690 2.979 4.126 1.00 0.00 O ATOM 60 CB ILE A 5 -7.922 5.356 6.289 1.00 0.00 C ATOM 61 CG1 ILE A 5 -7.712 6.825 6.740 1.00 0.00 C ATOM 62 CG2 ILE A 5 -7.158 4.414 7.237 1.00 0.00 C ATOM 63 CD1 ILE A 5 -6.247 7.262 6.561 1.00 0.00 C ATOM 0 H ILE A 5 -9.143 6.419 4.496 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.395 5.396 4.713 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.987 5.126 6.331 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.363 7.481 6.162 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.000 6.931 7.786 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.500 4.571 8.260 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.342 3.379 6.948 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.090 4.624 7.176 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.133 8.296 6.886 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.600 6.620 7.159 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.968 7.179 5.510 1.00 0.00 H new ATOM 75 N GLN A 6 -8.899 3.251 4.328 1.00 0.00 N ATOM 76 CA GLN A 6 -9.237 1.854 3.904 1.00 0.00 C ATOM 77 C GLN A 6 -8.738 1.588 2.462 1.00 0.00 C ATOM 78 O GLN A 6 -8.340 0.480 2.148 1.00 0.00 O ATOM 79 CB GLN A 6 -10.772 1.813 4.009 1.00 0.00 C ATOM 80 CG GLN A 6 -11.338 0.511 3.454 1.00 0.00 C ATOM 81 CD GLN A 6 -11.022 -0.656 4.403 1.00 0.00 C ATOM 82 OE1 GLN A 6 -9.912 -1.155 4.423 1.00 0.00 O ATOM 83 NE2 GLN A 6 -11.955 -1.119 5.194 1.00 0.00 N ATOM 0 H GLN A 6 -9.710 3.827 4.552 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.765 1.083 4.513 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -11.069 1.924 5.052 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.197 2.656 3.465 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -12.417 0.601 3.325 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.914 0.313 2.469 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -12.887 -0.704 5.181 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -11.751 -1.895 5.824 1.00 0.00 H new ATOM 92 N LEU A 7 -8.733 2.605 1.602 1.00 0.00 N ATOM 93 CA LEU A 7 -8.230 2.437 0.190 1.00 0.00 C ATOM 94 C LEU A 7 -6.741 2.028 0.204 1.00 0.00 C ATOM 95 O LEU A 7 -6.336 1.169 -0.556 1.00 0.00 O ATOM 96 CB LEU A 7 -8.408 3.811 -0.485 1.00 0.00 C ATOM 97 CG LEU A 7 -8.530 3.639 -2.008 1.00 0.00 C ATOM 98 CD1 LEU A 7 -9.471 4.710 -2.570 1.00 0.00 C ATOM 99 CD2 LEU A 7 -7.147 3.782 -2.660 1.00 0.00 C ATOM 0 H LEU A 7 -9.059 3.545 1.827 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.774 1.658 -0.345 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.298 4.304 -0.094 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.559 4.453 -0.250 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.931 2.649 -2.226 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.557 4.588 -3.650 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.455 4.606 -2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.071 5.699 -2.348 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.239 3.659 -3.739 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.742 4.770 -2.440 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.477 3.019 -2.264 1.00 0.00 H new ATOM 111 N MET A 8 -5.941 2.619 1.090 1.00 0.00 N ATOM 112 CA MET A 8 -4.474 2.246 1.192 1.00 0.00 C ATOM 113 C MET A 8 -4.349 0.799 1.690 1.00 0.00 C ATOM 114 O MET A 8 -3.529 0.044 1.199 1.00 0.00 O ATOM 115 CB MET A 8 -3.838 3.198 2.222 1.00 0.00 C ATOM 116 CG MET A 8 -4.015 4.651 1.783 1.00 0.00 C ATOM 117 SD MET A 8 -2.876 5.712 2.709 1.00 0.00 S ATOM 118 CE MET A 8 -3.957 6.034 4.124 1.00 0.00 C ATOM 0 H MET A 8 -6.243 3.341 1.744 1.00 0.00 H new ATOM 0 HA MET A 8 -3.980 2.328 0.224 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.298 3.048 3.199 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.778 2.971 2.331 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.825 4.744 0.714 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.043 4.970 1.953 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.408 6.592 4.882 1.00 0.00 H new ATOM 0 HE2 MET A 8 -4.819 6.616 3.798 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.296 5.088 4.545 1.00 0.00 H new ATOM 128 N HIS A 9 -5.176 0.420 2.658 1.00 0.00 N ATOM 129 CA HIS A 9 -5.151 -0.989 3.210 1.00 0.00 C ATOM 130 C HIS A 9 -5.505 -1.995 2.095 1.00 0.00 C ATOM 131 O HIS A 9 -4.813 -2.983 1.913 1.00 0.00 O ATOM 132 CB HIS A 9 -6.211 -1.044 4.334 1.00 0.00 C ATOM 133 CG HIS A 9 -5.842 -0.122 5.476 1.00 0.00 C ATOM 134 ND1 HIS A 9 -4.540 0.016 5.942 1.00 0.00 N ATOM 135 CD2 HIS A 9 -6.603 0.718 6.250 1.00 0.00 C ATOM 136 CE1 HIS A 9 -4.562 0.908 6.948 1.00 0.00 C ATOM 137 NE2 HIS A 9 -5.794 1.366 7.176 1.00 0.00 N ATOM 0 H HIS A 9 -5.869 1.031 3.089 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.163 -1.247 3.592 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.185 -0.761 3.934 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.302 -2.066 4.702 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -3.717 -0.471 5.586 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -7.670 0.855 6.154 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.689 1.216 7.504 1.00 0.00 H new ATOM 145 N ASN A 10 -6.563 -1.724 1.337 1.00 0.00 N ATOM 146 CA ASN A 10 -6.970 -2.635 0.203 1.00 0.00 C ATOM 147 C ASN A 10 -5.923 -2.601 -0.930 1.00 0.00 C ATOM 148 O ASN A 10 -5.703 -3.599 -1.594 1.00 0.00 O ATOM 149 CB ASN A 10 -8.318 -2.099 -0.307 1.00 0.00 C ATOM 150 CG ASN A 10 -9.461 -2.708 0.515 1.00 0.00 C ATOM 151 OD1 ASN A 10 -9.949 -3.774 0.197 1.00 0.00 O ATOM 152 ND2 ASN A 10 -9.911 -2.075 1.565 1.00 0.00 N ATOM 0 H ASN A 10 -7.161 -0.907 1.460 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.046 -3.670 0.538 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.341 -1.012 -0.230 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.443 -2.346 -1.361 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.670 -2.476 2.116 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.503 -1.180 1.834 1.00 0.00 H new ATOM 159 N LEU A 11 -5.273 -1.464 -1.144 1.00 0.00 N ATOM 160 CA LEU A 11 -4.229 -1.358 -2.221 1.00 0.00 C ATOM 161 C LEU A 11 -2.798 -1.525 -1.641 1.00 0.00 C ATOM 162 O LEU A 11 -1.835 -1.090 -2.253 1.00 0.00 O ATOM 163 CB LEU A 11 -4.420 0.051 -2.811 1.00 0.00 C ATOM 164 CG LEU A 11 -3.910 0.093 -4.260 1.00 0.00 C ATOM 165 CD1 LEU A 11 -4.991 -0.440 -5.207 1.00 0.00 C ATOM 166 CD2 LEU A 11 -3.566 1.539 -4.637 1.00 0.00 C ATOM 0 H LEU A 11 -5.426 -0.606 -0.614 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.338 -2.141 -2.971 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.474 0.326 -2.781 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.882 0.782 -2.207 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.019 -0.529 -4.347 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.624 -0.408 -6.233 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.233 -1.469 -4.940 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.885 0.177 -5.122 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.204 1.571 -5.665 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.457 2.160 -4.547 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.792 1.915 -3.968 1.00 0.00 H new ATOM 178 N GLY A 12 -2.647 -2.152 -0.478 1.00 0.00 N ATOM 179 CA GLY A 12 -1.285 -2.333 0.123 1.00 0.00 C ATOM 180 C GLY A 12 -1.006 -3.813 0.442 1.00 0.00 C ATOM 181 O GLY A 12 -0.396 -4.111 1.455 1.00 0.00 O ATOM 0 H GLY A 12 -3.413 -2.541 0.071 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.528 -1.959 -0.566 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.206 -1.741 1.035 1.00 0.00 H new ATOM 185 N LYS A 13 -1.432 -4.737 -0.414 1.00 0.00 N ATOM 186 CA LYS A 13 -1.171 -6.209 -0.161 1.00 0.00 C ATOM 187 C LYS A 13 -1.244 -7.064 -1.461 1.00 0.00 C ATOM 188 O LYS A 13 -0.501 -8.017 -1.606 1.00 0.00 O ATOM 189 CB LYS A 13 -2.212 -6.643 0.909 1.00 0.00 C ATOM 190 CG LYS A 13 -3.485 -7.266 0.299 1.00 0.00 C ATOM 191 CD LYS A 13 -4.400 -6.170 -0.266 1.00 0.00 C ATOM 192 CE LYS A 13 -5.660 -6.054 0.597 1.00 0.00 C ATOM 193 NZ LYS A 13 -6.818 -6.085 -0.351 1.00 0.00 N ATOM 0 H LYS A 13 -1.946 -4.535 -1.271 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.155 -6.372 0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.751 -7.363 1.585 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.491 -5.776 1.509 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.212 -7.964 -0.492 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.018 -7.837 1.059 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.872 -5.217 -0.286 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.673 -6.405 -1.295 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.720 -6.875 1.312 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.653 -5.129 1.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.707 -6.009 0.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.744 -5.288 -1.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.809 -6.980 -0.881 1.00 0.00 H new ATOM 207 N HIS A 14 -2.146 -6.738 -2.379 1.00 0.00 N ATOM 208 CA HIS A 14 -2.312 -7.524 -3.669 1.00 0.00 C ATOM 209 C HIS A 14 -0.976 -7.755 -4.415 1.00 0.00 C ATOM 210 O HIS A 14 -0.726 -8.838 -4.911 1.00 0.00 O ATOM 211 CB HIS A 14 -3.316 -6.727 -4.561 1.00 0.00 C ATOM 212 CG HIS A 14 -2.920 -5.263 -4.676 1.00 0.00 C ATOM 213 ND1 HIS A 14 -2.066 -4.792 -5.664 1.00 0.00 N ATOM 214 CD2 HIS A 14 -3.207 -4.177 -3.889 1.00 0.00 C ATOM 215 CE1 HIS A 14 -1.867 -3.481 -5.433 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.543 -3.058 -4.369 1.00 0.00 N ATOM 0 H HIS A 14 -2.785 -5.948 -2.288 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.686 -8.521 -3.437 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.355 -7.173 -5.555 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.318 -6.802 -4.139 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.663 -5.339 -6.425 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.854 -4.191 -3.024 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.235 -2.849 -6.039 1.00 0.00 H new ATOM 224 N LEU A 15 -0.171 -6.719 -4.485 1.00 0.00 N ATOM 225 CA LEU A 15 1.186 -6.696 -5.178 1.00 0.00 C ATOM 226 C LEU A 15 1.832 -8.096 -5.342 1.00 0.00 C ATOM 227 O LEU A 15 1.871 -8.618 -6.444 1.00 0.00 O ATOM 228 CB LEU A 15 2.110 -5.792 -4.309 1.00 0.00 C ATOM 229 CG LEU A 15 1.401 -4.508 -3.834 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.756 -4.751 -2.467 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.415 -3.371 -3.708 1.00 0.00 C ATOM 0 H LEU A 15 -0.409 -5.822 -4.063 1.00 0.00 H new ATOM 0 HA LEU A 15 1.053 -6.319 -6.192 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.453 -6.356 -3.442 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.995 -5.523 -4.885 1.00 0.00 H new ATOM 0 HG LEU A 15 0.636 -4.238 -4.562 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.256 -3.842 -2.134 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.027 -5.558 -2.547 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.525 -5.027 -1.746 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.908 -2.467 -3.372 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.183 -3.646 -2.985 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.879 -3.188 -4.677 1.00 0.00 H new ATOM 243 N ASN A 16 2.341 -8.698 -4.264 1.00 0.00 N ATOM 244 CA ASN A 16 2.996 -10.054 -4.361 1.00 0.00 C ATOM 245 C ASN A 16 3.265 -10.639 -2.952 1.00 0.00 C ATOM 246 O ASN A 16 2.601 -11.572 -2.535 1.00 0.00 O ATOM 247 CB ASN A 16 4.304 -9.810 -5.147 1.00 0.00 C ATOM 248 CG ASN A 16 5.140 -11.091 -5.205 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.843 -11.996 -5.960 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.180 -11.202 -4.430 1.00 0.00 N ATOM 0 H ASN A 16 2.326 -8.300 -3.325 1.00 0.00 H new ATOM 0 HA ASN A 16 2.364 -10.786 -4.863 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.071 -9.474 -6.158 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.878 -9.015 -4.672 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.747 -12.049 -4.456 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.428 -10.442 -3.797 1.00 0.00 H new ATOM 257 N SER A 17 4.236 -10.095 -2.240 1.00 0.00 N ATOM 258 CA SER A 17 4.599 -10.582 -0.859 1.00 0.00 C ATOM 259 C SER A 17 5.541 -9.550 -0.216 1.00 0.00 C ATOM 260 O SER A 17 5.235 -8.986 0.821 1.00 0.00 O ATOM 261 CB SER A 17 5.309 -11.933 -1.055 1.00 0.00 C ATOM 262 OG SER A 17 5.401 -12.601 0.196 1.00 0.00 O ATOM 0 H SER A 17 4.805 -9.315 -2.568 1.00 0.00 H new ATOM 0 HA SER A 17 3.732 -10.702 -0.209 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.758 -12.546 -1.768 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.304 -11.777 -1.471 1.00 0.00 H new ATOM 0 HG SER A 17 5.851 -13.463 0.074 1.00 0.00 H new ATOM 268 N MET A 18 6.656 -9.270 -0.872 1.00 0.00 N ATOM 269 CA MET A 18 7.619 -8.231 -0.376 1.00 0.00 C ATOM 270 C MET A 18 7.299 -6.863 -1.032 1.00 0.00 C ATOM 271 O MET A 18 7.772 -5.838 -0.565 1.00 0.00 O ATOM 272 CB MET A 18 9.016 -8.721 -0.797 1.00 0.00 C ATOM 273 CG MET A 18 9.648 -9.537 0.338 1.00 0.00 C ATOM 274 SD MET A 18 9.095 -11.261 0.235 1.00 0.00 S ATOM 275 CE MET A 18 8.057 -11.264 1.719 1.00 0.00 C ATOM 0 H MET A 18 6.937 -9.726 -1.740 1.00 0.00 H new ATOM 0 HA MET A 18 7.556 -8.096 0.704 1.00 0.00 H new ATOM 0 HB2 MET A 18 8.941 -9.331 -1.697 1.00 0.00 H new ATOM 0 HB3 MET A 18 9.651 -7.870 -1.042 1.00 0.00 H new ATOM 0 HG2 MET A 18 10.735 -9.489 0.271 1.00 0.00 H new ATOM 0 HG3 MET A 18 9.369 -9.113 1.303 1.00 0.00 H new ATOM 0 HE1 MET A 18 7.409 -12.140 1.708 1.00 0.00 H new ATOM 0 HE2 MET A 18 8.690 -11.292 2.606 1.00 0.00 H new ATOM 0 HE3 MET A 18 7.446 -10.361 1.738 1.00 0.00 H new ATOM 285 N GLU A 19 6.490 -6.836 -2.101 1.00 0.00 N ATOM 286 CA GLU A 19 6.129 -5.536 -2.773 1.00 0.00 C ATOM 287 C GLU A 19 5.305 -4.663 -1.817 1.00 0.00 C ATOM 288 O GLU A 19 5.594 -3.500 -1.660 1.00 0.00 O ATOM 289 CB GLU A 19 5.303 -5.911 -4.009 1.00 0.00 C ATOM 290 CG GLU A 19 6.189 -6.595 -5.061 1.00 0.00 C ATOM 291 CD GLU A 19 5.574 -6.399 -6.453 1.00 0.00 C ATOM 292 OE1 GLU A 19 4.606 -7.079 -6.759 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.080 -5.568 -7.189 1.00 0.00 O ATOM 0 H GLU A 19 6.072 -7.664 -2.525 1.00 0.00 H new ATOM 0 HA GLU A 19 7.015 -4.966 -3.051 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.489 -6.577 -3.722 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.848 -5.017 -4.434 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.195 -6.175 -5.034 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.281 -7.658 -4.839 1.00 0.00 H new ATOM 300 N ARG A 20 4.302 -5.228 -1.156 1.00 0.00 N ATOM 301 CA ARG A 20 3.478 -4.425 -0.164 1.00 0.00 C ATOM 302 C ARG A 20 4.365 -3.916 0.991 1.00 0.00 C ATOM 303 O ARG A 20 4.118 -2.849 1.521 1.00 0.00 O ATOM 304 CB ARG A 20 2.357 -5.339 0.395 1.00 0.00 C ATOM 305 CG ARG A 20 2.884 -6.721 0.820 1.00 0.00 C ATOM 306 CD ARG A 20 2.406 -7.771 -0.191 1.00 0.00 C ATOM 307 NE ARG A 20 1.363 -8.565 0.526 1.00 0.00 N ATOM 308 CZ ARG A 20 1.399 -9.874 0.504 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.792 -10.528 -0.461 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.040 -10.527 1.449 1.00 0.00 N ATOM 0 H ARG A 20 4.020 -6.203 -1.259 1.00 0.00 H new ATOM 0 HA ARG A 20 3.045 -3.559 -0.665 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.889 -4.853 1.251 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.583 -5.465 -0.363 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.973 -6.711 0.866 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.525 -6.970 1.819 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.996 -7.299 -1.084 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.229 -8.407 -0.516 1.00 0.00 H new ATOM 0 HE ARG A 20 0.620 -8.086 1.035 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.295 -10.016 -1.190 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.818 -11.547 -0.481 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.507 -10.014 2.196 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.070 -11.546 1.434 1.00 0.00 H new ATOM 324 N VAL A 21 5.401 -4.666 1.367 1.00 0.00 N ATOM 325 CA VAL A 21 6.320 -4.224 2.479 1.00 0.00 C ATOM 326 C VAL A 21 7.017 -2.907 2.077 1.00 0.00 C ATOM 327 O VAL A 21 6.912 -1.923 2.788 1.00 0.00 O ATOM 328 CB VAL A 21 7.345 -5.371 2.680 1.00 0.00 C ATOM 329 CG1 VAL A 21 8.389 -4.971 3.732 1.00 0.00 C ATOM 330 CG2 VAL A 21 6.624 -6.644 3.155 1.00 0.00 C ATOM 0 H VAL A 21 5.642 -5.563 0.947 1.00 0.00 H new ATOM 0 HA VAL A 21 5.782 -4.033 3.407 1.00 0.00 H new ATOM 0 HB VAL A 21 7.840 -5.561 1.728 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.103 -5.784 3.864 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.916 -4.076 3.400 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.891 -4.768 4.680 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.351 -7.444 3.293 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.119 -6.445 4.100 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.890 -6.946 2.408 1.00 0.00 H new ATOM 340 N GLU A 22 7.696 -2.878 0.933 1.00 0.00 N ATOM 341 CA GLU A 22 8.378 -1.608 0.473 1.00 0.00 C ATOM 342 C GLU A 22 7.339 -0.549 0.033 1.00 0.00 C ATOM 343 O GLU A 22 7.563 0.633 0.205 1.00 0.00 O ATOM 344 CB GLU A 22 9.327 -2.003 -0.686 1.00 0.00 C ATOM 345 CG GLU A 22 8.541 -2.489 -1.919 1.00 0.00 C ATOM 346 CD GLU A 22 9.449 -3.319 -2.830 1.00 0.00 C ATOM 347 OE1 GLU A 22 10.090 -2.735 -3.689 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.483 -4.528 -2.659 1.00 0.00 O ATOM 0 H GLU A 22 7.804 -3.675 0.306 1.00 0.00 H new ATOM 0 HA GLU A 22 8.945 -1.152 1.284 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.944 -1.147 -0.960 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.004 -2.789 -0.352 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.686 -3.087 -1.602 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.146 -1.634 -2.468 1.00 0.00 H new ATOM 355 N TRP A 23 6.208 -0.968 -0.518 1.00 0.00 N ATOM 356 CA TRP A 23 5.143 -0.026 -0.957 1.00 0.00 C ATOM 357 C TRP A 23 4.511 0.707 0.238 1.00 0.00 C ATOM 358 O TRP A 23 4.176 1.869 0.122 1.00 0.00 O ATOM 359 CB TRP A 23 4.150 -0.951 -1.667 1.00 0.00 C ATOM 360 CG TRP A 23 3.053 -0.182 -2.271 1.00 0.00 C ATOM 361 CD1 TRP A 23 2.998 0.194 -3.544 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.858 0.283 -1.635 1.00 0.00 C ATOM 363 NE1 TRP A 23 1.810 0.883 -3.750 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.067 0.958 -2.580 1.00 0.00 C ATOM 365 CE3 TRP A 23 1.410 0.171 -0.329 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.164 1.514 -2.226 1.00 0.00 C ATOM 367 CZ3 TRP A 23 0.179 0.722 0.046 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.613 1.393 -0.903 1.00 0.00 C ATOM 0 H TRP A 23 5.988 -1.951 -0.679 1.00 0.00 H new ATOM 0 HA TRP A 23 5.506 0.776 -1.599 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.667 -1.521 -2.439 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.746 -1.671 -0.955 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.751 -0.003 -4.293 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.521 1.281 -4.643 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.014 -0.344 0.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.763 2.031 -2.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.163 0.632 1.066 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.565 1.814 -0.614 1.00 0.00 H new ATOM 379 N LEU A 24 4.361 0.054 1.377 1.00 0.00 N ATOM 380 CA LEU A 24 3.760 0.740 2.578 1.00 0.00 C ATOM 381 C LEU A 24 4.723 1.802 3.176 1.00 0.00 C ATOM 382 O LEU A 24 4.303 2.604 3.995 1.00 0.00 O ATOM 383 CB LEU A 24 3.475 -0.375 3.599 1.00 0.00 C ATOM 384 CG LEU A 24 2.175 -1.112 3.228 1.00 0.00 C ATOM 385 CD1 LEU A 24 2.124 -2.460 3.954 1.00 0.00 C ATOM 386 CD2 LEU A 24 0.960 -0.268 3.638 1.00 0.00 C ATOM 0 H LEU A 24 4.628 -0.919 1.525 1.00 0.00 H new ATOM 0 HA LEU A 24 2.854 1.280 2.304 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.307 -1.079 3.623 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.389 0.050 4.599 1.00 0.00 H new ATOM 0 HG LEU A 24 2.154 -1.275 2.150 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.203 -2.981 3.691 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.981 -3.065 3.658 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.152 -2.294 5.031 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.044 -0.796 3.372 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.982 -0.098 4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.990 0.690 3.119 1.00 0.00 H new ATOM 398 N ARG A 25 5.996 1.829 2.769 1.00 0.00 N ATOM 399 CA ARG A 25 6.961 2.854 3.315 1.00 0.00 C ATOM 400 C ARG A 25 7.458 3.820 2.223 1.00 0.00 C ATOM 401 O ARG A 25 7.467 5.022 2.431 1.00 0.00 O ATOM 402 CB ARG A 25 8.166 2.103 3.937 1.00 0.00 C ATOM 403 CG ARG A 25 8.665 0.926 3.080 1.00 0.00 C ATOM 404 CD ARG A 25 9.849 0.246 3.787 1.00 0.00 C ATOM 405 NE ARG A 25 9.482 -1.200 3.887 1.00 0.00 N ATOM 406 CZ ARG A 25 10.410 -2.126 3.803 1.00 0.00 C ATOM 407 NH1 ARG A 25 11.012 -2.357 2.654 1.00 0.00 N ATOM 408 NH2 ARG A 25 10.735 -2.821 4.871 1.00 0.00 N ATOM 0 H ARG A 25 6.396 1.185 2.086 1.00 0.00 H new ATOM 0 HA ARG A 25 6.445 3.454 4.064 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.985 2.807 4.086 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.883 1.731 4.922 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.860 0.208 2.924 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.970 1.282 2.096 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.771 0.378 3.221 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.016 0.677 4.774 1.00 0.00 H new ATOM 0 HE ARG A 25 8.507 -1.469 4.021 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.758 -1.816 1.827 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.732 -3.076 2.591 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.267 -2.640 5.759 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.455 -3.541 4.811 1.00 0.00 H new ATOM 422 N LYS A 26 7.890 3.308 1.079 1.00 0.00 N ATOM 423 CA LYS A 26 8.421 4.203 -0.015 1.00 0.00 C ATOM 424 C LYS A 26 7.304 5.025 -0.714 1.00 0.00 C ATOM 425 O LYS A 26 7.609 6.008 -1.362 1.00 0.00 O ATOM 426 CB LYS A 26 9.265 3.286 -0.960 1.00 0.00 C ATOM 427 CG LYS A 26 8.770 3.300 -2.413 1.00 0.00 C ATOM 428 CD LYS A 26 7.398 2.647 -2.455 1.00 0.00 C ATOM 429 CE LYS A 26 7.490 1.254 -3.106 1.00 0.00 C ATOM 430 NZ LYS A 26 6.288 1.132 -3.990 1.00 0.00 N ATOM 0 H LYS A 26 7.897 2.312 0.859 1.00 0.00 H new ATOM 0 HA LYS A 26 9.063 4.988 0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 26 10.306 3.608 -0.934 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.238 2.264 -0.583 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.716 4.323 -2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.466 2.763 -3.057 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.999 2.558 -1.445 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.706 3.274 -3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.410 1.152 -3.682 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.499 0.469 -2.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.043 0.128 -4.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.487 1.636 -3.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.498 1.547 -4.920 1.00 0.00 H new ATOM 444 N LYS A 27 6.030 4.654 -0.581 1.00 0.00 N ATOM 445 CA LYS A 27 4.928 5.449 -1.230 1.00 0.00 C ATOM 446 C LYS A 27 4.936 6.893 -0.715 1.00 0.00 C ATOM 447 O LYS A 27 5.161 7.820 -1.469 1.00 0.00 O ATOM 448 CB LYS A 27 3.620 4.759 -0.827 1.00 0.00 C ATOM 449 CG LYS A 27 3.027 4.079 -2.046 1.00 0.00 C ATOM 450 CD LYS A 27 1.507 4.286 -2.076 1.00 0.00 C ATOM 451 CE LYS A 27 1.178 5.784 -2.245 1.00 0.00 C ATOM 452 NZ LYS A 27 0.968 5.994 -3.711 1.00 0.00 N ATOM 0 H LYS A 27 5.718 3.839 -0.053 1.00 0.00 H new ATOM 0 HA LYS A 27 5.050 5.487 -2.312 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.807 4.027 -0.041 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.918 5.489 -0.423 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.475 4.485 -2.953 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.257 3.014 -2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.071 3.715 -2.896 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.063 3.910 -1.154 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.286 6.054 -1.680 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.992 6.407 -1.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.381 6.905 -3.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.427 5.226 -4.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.051 5.997 -3.919 1.00 0.00 H new ATOM 466 N LEU A 28 4.704 7.076 0.571 1.00 0.00 N ATOM 467 CA LEU A 28 4.709 8.458 1.168 1.00 0.00 C ATOM 468 C LEU A 28 6.101 9.137 1.028 1.00 0.00 C ATOM 469 O LEU A 28 6.191 10.353 1.012 1.00 0.00 O ATOM 470 CB LEU A 28 4.324 8.286 2.659 1.00 0.00 C ATOM 471 CG LEU A 28 5.379 7.445 3.419 1.00 0.00 C ATOM 472 CD1 LEU A 28 6.113 8.325 4.436 1.00 0.00 C ATOM 473 CD2 LEU A 28 4.687 6.288 4.150 1.00 0.00 C ATOM 0 H LEU A 28 4.511 6.325 1.234 1.00 0.00 H new ATOM 0 HA LEU A 28 4.005 9.107 0.647 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.230 9.266 3.128 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.350 7.803 2.732 1.00 0.00 H new ATOM 0 HG LEU A 28 6.098 7.045 2.704 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.854 7.727 4.967 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.612 9.143 3.916 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.396 8.732 5.149 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.432 5.698 4.684 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.963 6.687 4.860 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.174 5.655 3.426 1.00 0.00 H new ATOM 485 N GLN A 29 7.174 8.357 0.923 1.00 0.00 N ATOM 486 CA GLN A 29 8.559 8.939 0.780 1.00 0.00 C ATOM 487 C GLN A 29 8.854 9.356 -0.677 1.00 0.00 C ATOM 488 O GLN A 29 9.635 10.266 -0.902 1.00 0.00 O ATOM 489 CB GLN A 29 9.525 7.818 1.201 1.00 0.00 C ATOM 490 CG GLN A 29 9.436 7.582 2.715 1.00 0.00 C ATOM 491 CD GLN A 29 10.438 6.494 3.128 1.00 0.00 C ATOM 492 OE1 GLN A 29 10.320 5.353 2.721 1.00 0.00 O ATOM 493 NE2 GLN A 29 11.427 6.797 3.928 1.00 0.00 N ATOM 0 H GLN A 29 7.142 7.338 0.931 1.00 0.00 H new ATOM 0 HA GLN A 29 8.664 9.836 1.391 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.282 6.899 0.668 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.545 8.085 0.927 1.00 0.00 H new ATOM 0 HG2 GLN A 29 9.648 8.508 3.250 1.00 0.00 H new ATOM 0 HG3 GLN A 29 8.424 7.281 2.987 1.00 0.00 H new ATOM 0 HE21 GLN A 29 11.531 7.752 4.272 1.00 0.00 H new ATOM 0 HE22 GLN A 29 12.095 6.079 4.208 1.00 0.00 H new ATOM 502 N ASP A 30 8.261 8.688 -1.661 1.00 0.00 N ATOM 503 CA ASP A 30 8.528 9.030 -3.101 1.00 0.00 C ATOM 504 C ASP A 30 7.223 9.435 -3.811 1.00 0.00 C ATOM 505 O ASP A 30 7.067 10.583 -4.194 1.00 0.00 O ATOM 506 CB ASP A 30 9.132 7.751 -3.720 1.00 0.00 C ATOM 507 CG ASP A 30 10.447 7.383 -3.012 1.00 0.00 C ATOM 508 OD1 ASP A 30 11.455 8.002 -3.312 1.00 0.00 O ATOM 509 OD2 ASP A 30 10.420 6.491 -2.176 1.00 0.00 O ATOM 0 H ASP A 30 7.604 7.921 -1.520 1.00 0.00 H new ATOM 0 HA ASP A 30 9.206 9.878 -3.203 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.423 6.928 -3.634 1.00 0.00 H new ATOM 0 HB3 ASP A 30 9.315 7.905 -4.783 1.00 0.00 H new ATOM 514 N VAL A 31 6.287 8.510 -3.985 1.00 0.00 N ATOM 515 CA VAL A 31 4.983 8.840 -4.667 1.00 0.00 C ATOM 516 C VAL A 31 3.837 7.934 -4.148 1.00 0.00 C ATOM 517 O VAL A 31 2.806 8.479 -3.796 1.00 0.00 O ATOM 518 CB VAL A 31 5.243 8.667 -6.193 1.00 0.00 C ATOM 519 CG1 VAL A 31 5.627 7.218 -6.550 1.00 0.00 C ATOM 520 CG2 VAL A 31 3.985 9.065 -6.978 1.00 0.00 C ATOM 521 OXT VAL A 31 4.011 6.724 -4.093 1.00 0.00 O ATOM 0 H VAL A 31 6.375 7.540 -3.682 1.00 0.00 H new ATOM 0 HA VAL A 31 4.657 9.858 -4.452 1.00 0.00 H new ATOM 0 HB VAL A 31 6.079 9.313 -6.461 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.800 7.141 -7.624 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.536 6.940 -6.016 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.818 6.546 -6.264 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.169 8.943 -8.046 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.152 8.429 -6.678 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.740 10.106 -6.768 1.00 0.00 H new TER 531 VAL A 31