USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 510 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 1 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 1 ASN N :NH3+ 162:sc= 0.0273 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -1.54! X(o=-1.5!,f=-1.2) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.682 K(o=-0.68,f=-2.3!) USER MOD Single : A 9 GLN : amide:sc= -0.0269 X(o=-0.027,f=0) USER MOD Single : A 14 ASN :FLIP amide:sc= 0 F(o=-0.7,f=0) USER MOD Single : A 15 THR OG1 : rot 102:sc= 0.116 USER MOD Single : A 18 THR OG1 : rot -83:sc= -3.18! USER MOD Single : A 21 MET CE :methyl -166:sc= -7.24! (180deg=-7.61!) USER MOD Single : A 22 MET CE :methyl -138:sc= -4.59! (180deg=-7.03!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.733 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl -139:sc= -1.36 (180deg=-2.75!) USER MOD Single : A 44 GLN : amide:sc= -1.07 K(o=-1.1,f=-2.4!) USER MOD Single : A 46 ASN :FLIP amide:sc= -1.44 F(o=-2.5,f=-1.4) USER MOD Single : A 53 THR OG1 : rot 137:sc= 0.856 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.018 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 89:sc= -1.45 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -15.152 -11.464 -7.813 1.00 0.00 N ATOM 2 CA ASN A 1 -14.633 -10.809 -6.579 1.00 0.00 C ATOM 3 C ASN A 1 -13.128 -11.030 -6.483 1.00 0.00 C ATOM 4 O ASN A 1 -12.649 -12.165 -6.488 1.00 0.00 O ATOM 5 CB ASN A 1 -15.317 -11.417 -5.353 1.00 0.00 C ATOM 6 CG ASN A 1 -16.720 -10.836 -5.212 1.00 0.00 C ATOM 7 OD1 ASN A 1 -17.621 -11.179 -5.976 1.00 0.00 O ATOM 8 ND2 ASN A 1 -16.960 -9.965 -4.270 1.00 0.00 N ATOM 0 H1 ASN A 1 -16.182 -11.584 -7.735 1.00 0.00 H new ATOM 0 H2 ASN A 1 -14.934 -10.871 -8.639 1.00 0.00 H new ATOM 0 H3 ASN A 1 -14.702 -12.395 -7.927 1.00 0.00 H new ATOM 0 HA ASN A 1 -14.842 -9.740 -6.619 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -15.369 -12.501 -5.453 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -14.733 -11.207 -4.457 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -17.894 -9.569 -4.168 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -16.213 -9.680 -3.636 1.00 0.00 H new ATOM 15 N GLN A 2 -12.385 -9.930 -6.393 1.00 0.00 N ATOM 16 CA GLN A 2 -10.930 -10.011 -6.294 1.00 0.00 C ATOM 17 C GLN A 2 -10.415 -9.047 -5.230 1.00 0.00 C ATOM 18 O GLN A 2 -10.810 -7.883 -5.183 1.00 0.00 O ATOM 19 CB GLN A 2 -10.282 -9.665 -7.636 1.00 0.00 C ATOM 20 CG GLN A 2 -10.801 -8.310 -8.121 1.00 0.00 C ATOM 21 CD GLN A 2 -10.136 -7.954 -9.446 1.00 0.00 C ATOM 22 OE1 GLN A 2 -8.940 -8.180 -9.628 1.00 0.00 O ATOM 23 NE2 GLN A 2 -10.848 -7.407 -10.393 1.00 0.00 N ATOM 0 H GLN A 2 -12.761 -8.982 -6.387 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.667 -11.032 -6.017 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -9.198 -9.634 -7.531 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -10.509 -10.437 -8.371 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -11.883 -8.346 -8.244 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.590 -7.541 -7.378 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.839 -7.220 -10.242 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -10.413 -7.167 -11.284 1.00 0.00 H new ATOM 32 N ALA A 3 -9.526 -9.548 -4.377 1.00 0.00 N ATOM 33 CA ALA A 3 -8.959 -8.724 -3.313 1.00 0.00 C ATOM 34 C ALA A 3 -8.060 -7.640 -3.902 1.00 0.00 C ATOM 35 O ALA A 3 -7.597 -7.747 -5.037 1.00 0.00 O ATOM 36 CB ALA A 3 -8.138 -9.583 -2.349 1.00 0.00 C ATOM 0 H ALA A 3 -9.185 -10.509 -4.400 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.783 -8.260 -2.771 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.723 -8.952 -1.563 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.779 -10.344 -1.904 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.326 -10.066 -2.893 1.00 0.00 H new ATOM 42 N SER A 4 -7.820 -6.596 -3.115 1.00 0.00 N ATOM 43 CA SER A 4 -6.974 -5.493 -3.566 1.00 0.00 C ATOM 44 C SER A 4 -5.908 -5.181 -2.522 1.00 0.00 C ATOM 45 O SER A 4 -5.779 -5.877 -1.516 1.00 0.00 O ATOM 46 CB SER A 4 -7.815 -4.240 -3.810 1.00 0.00 C ATOM 47 OG SER A 4 -8.950 -4.582 -4.596 1.00 0.00 O ATOM 0 H SER A 4 -8.194 -6.489 -2.172 1.00 0.00 H new ATOM 0 HA SER A 4 -6.494 -5.794 -4.497 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.132 -3.810 -2.860 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.220 -3.482 -4.320 1.00 0.00 H new ATOM 0 HG SER A 4 -9.493 -3.781 -4.753 1.00 0.00 H new ATOM 53 N VAL A 5 -5.144 -4.121 -2.773 1.00 0.00 N ATOM 54 CA VAL A 5 -4.089 -3.719 -1.848 1.00 0.00 C ATOM 55 C VAL A 5 -4.490 -2.442 -1.115 1.00 0.00 C ATOM 56 O VAL A 5 -5.139 -1.563 -1.680 1.00 0.00 O ATOM 57 CB VAL A 5 -2.776 -3.472 -2.599 1.00 0.00 C ATOM 58 CG1 VAL A 5 -1.645 -3.247 -1.594 1.00 0.00 C ATOM 59 CG2 VAL A 5 -2.448 -4.691 -3.466 1.00 0.00 C ATOM 0 H VAL A 5 -5.234 -3.531 -3.600 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.945 -4.526 -1.129 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.881 -2.590 -3.231 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.712 -3.072 -2.130 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -1.876 -2.381 -0.974 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.540 -4.128 -0.961 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.514 -4.517 -4.001 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.344 -5.571 -2.832 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.252 -4.854 -4.184 1.00 0.00 H new ATOM 69 N VAL A 6 -4.096 -2.353 0.152 1.00 0.00 N ATOM 70 CA VAL A 6 -4.420 -1.182 0.959 1.00 0.00 C ATOM 71 C VAL A 6 -3.277 -0.871 1.922 1.00 0.00 C ATOM 72 O VAL A 6 -2.489 -1.748 2.279 1.00 0.00 O ATOM 73 CB VAL A 6 -5.700 -1.422 1.763 1.00 0.00 C ATOM 74 CG1 VAL A 6 -6.115 -0.131 2.467 1.00 0.00 C ATOM 75 CG2 VAL A 6 -6.820 -1.863 0.816 1.00 0.00 C ATOM 0 H VAL A 6 -3.557 -3.070 0.638 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.570 -0.338 0.286 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.519 -2.199 2.506 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.027 -0.305 3.039 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.320 0.188 3.141 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.295 0.647 1.725 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.733 -2.034 1.387 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.997 -1.084 0.074 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.529 -2.785 0.312 1.00 0.00 H new ATOM 85 N ALA A 7 -3.198 0.389 2.339 1.00 0.00 N ATOM 86 CA ALA A 7 -2.149 0.811 3.264 1.00 0.00 C ATOM 87 C ALA A 7 -2.544 0.480 4.700 1.00 0.00 C ATOM 88 O ALA A 7 -3.589 0.914 5.186 1.00 0.00 O ATOM 89 CB ALA A 7 -1.906 2.317 3.147 1.00 0.00 C ATOM 0 H ALA A 7 -3.840 1.129 2.055 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.235 0.276 3.005 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.122 2.614 3.843 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.599 2.558 2.129 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.825 2.853 3.385 1.00 0.00 H new ATOM 95 N ASN A 8 -1.696 -0.292 5.372 1.00 0.00 N ATOM 96 CA ASN A 8 -1.964 -0.678 6.755 1.00 0.00 C ATOM 97 C ASN A 8 -1.120 0.156 7.713 1.00 0.00 C ATOM 98 O ASN A 8 -0.711 -0.313 8.775 1.00 0.00 O ATOM 99 CB ASN A 8 -1.647 -2.158 6.971 1.00 0.00 C ATOM 100 CG ASN A 8 -2.327 -2.644 8.246 1.00 0.00 C ATOM 101 OD1 ASN A 8 -3.385 -2.139 8.622 1.00 0.00 O ATOM 102 ND2 ASN A 8 -1.779 -3.605 8.939 1.00 0.00 N ATOM 0 H ASN A 8 -0.826 -0.660 4.987 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.021 -0.502 6.954 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -1.991 -2.743 6.118 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.569 -2.303 7.043 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.227 -3.938 9.793 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.902 -4.023 8.627 1.00 0.00 H new ATOM 109 N GLN A 9 -0.863 1.403 7.324 1.00 0.00 N ATOM 110 CA GLN A 9 -0.065 2.303 8.152 1.00 0.00 C ATOM 111 C GLN A 9 0.051 3.669 7.483 1.00 0.00 C ATOM 112 O GLN A 9 -0.236 3.819 6.295 1.00 0.00 O ATOM 113 CB GLN A 9 1.341 1.727 8.370 1.00 0.00 C ATOM 114 CG GLN A 9 1.797 2.000 9.807 1.00 0.00 C ATOM 115 CD GLN A 9 3.300 2.257 9.826 1.00 0.00 C ATOM 116 OE1 GLN A 9 3.757 3.262 10.371 1.00 0.00 O ATOM 117 NE2 GLN A 9 4.103 1.401 9.257 1.00 0.00 N ATOM 0 H GLN A 9 -1.192 1.810 6.449 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.562 2.410 9.116 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.338 0.654 8.177 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.041 2.176 7.665 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.265 2.862 10.211 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.555 1.149 10.444 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.724 0.568 8.806 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.110 1.564 9.263 1.00 0.00 H new ATOM 126 N LEU A 10 0.477 4.664 8.255 1.00 0.00 N ATOM 127 CA LEU A 10 0.628 6.014 7.722 1.00 0.00 C ATOM 128 C LEU A 10 1.829 6.081 6.785 1.00 0.00 C ATOM 129 O LEU A 10 2.979 6.097 7.224 1.00 0.00 O ATOM 130 CB LEU A 10 0.824 7.021 8.857 1.00 0.00 C ATOM 131 CG LEU A 10 0.611 8.439 8.325 1.00 0.00 C ATOM 132 CD1 LEU A 10 -0.852 8.617 7.917 1.00 0.00 C ATOM 133 CD2 LEU A 10 0.960 9.451 9.419 1.00 0.00 C ATOM 0 H LEU A 10 0.721 4.564 9.240 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.279 6.263 7.172 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.122 6.815 9.665 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.827 6.924 9.274 1.00 0.00 H new ATOM 0 HG LEU A 10 1.252 8.602 7.459 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.004 9.628 7.538 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.103 7.896 7.139 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.494 8.454 8.783 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.809 10.462 9.041 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.318 9.287 10.284 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.002 9.325 9.712 1.00 0.00 H new ATOM 145 N ILE A 11 1.547 6.119 5.486 1.00 0.00 N ATOM 146 CA ILE A 11 2.609 6.182 4.484 1.00 0.00 C ATOM 147 C ILE A 11 2.731 7.611 3.931 1.00 0.00 C ATOM 148 O ILE A 11 1.903 8.032 3.125 1.00 0.00 O ATOM 149 CB ILE A 11 2.307 5.228 3.325 1.00 0.00 C ATOM 150 CG1 ILE A 11 2.026 3.826 3.875 1.00 0.00 C ATOM 151 CG2 ILE A 11 3.511 5.170 2.382 1.00 0.00 C ATOM 152 CD1 ILE A 11 1.459 2.945 2.760 1.00 0.00 C ATOM 0 H ILE A 11 0.601 6.107 5.104 1.00 0.00 H new ATOM 0 HA ILE A 11 3.544 5.890 4.961 1.00 0.00 H new ATOM 0 HB ILE A 11 1.434 5.588 2.780 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.943 3.388 4.269 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.319 3.883 4.703 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.295 4.491 1.557 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.713 6.166 1.988 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.384 4.812 2.928 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.259 1.947 3.151 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.532 3.381 2.387 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.181 2.878 1.946 1.00 0.00 H new ATOM 164 N PRO A 12 3.757 8.380 4.346 1.00 0.00 N ATOM 165 CA PRO A 12 3.935 9.760 3.857 1.00 0.00 C ATOM 166 C PRO A 12 4.606 9.817 2.488 1.00 0.00 C ATOM 167 O PRO A 12 5.192 8.839 2.024 1.00 0.00 O ATOM 168 CB PRO A 12 4.831 10.372 4.926 1.00 0.00 C ATOM 169 CG PRO A 12 5.577 9.225 5.596 1.00 0.00 C ATOM 170 CD PRO A 12 4.792 7.941 5.313 1.00 0.00 C ATOM 0 HA PRO A 12 2.987 10.279 3.715 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.531 11.080 4.483 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.238 10.924 5.655 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.592 9.148 5.207 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.659 9.396 6.669 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.430 7.163 4.894 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.347 7.533 6.221 1.00 0.00 H new ATOM 178 N ILE A 13 4.514 10.979 1.846 1.00 0.00 N ATOM 179 CA ILE A 13 5.113 11.164 0.528 1.00 0.00 C ATOM 180 C ILE A 13 6.630 10.968 0.599 1.00 0.00 C ATOM 181 O ILE A 13 7.263 11.268 1.611 1.00 0.00 O ATOM 182 CB ILE A 13 4.786 12.565 -0.014 1.00 0.00 C ATOM 183 CG1 ILE A 13 5.331 12.697 -1.441 1.00 0.00 C ATOM 184 CG2 ILE A 13 5.412 13.639 0.885 1.00 0.00 C ATOM 185 CD1 ILE A 13 4.934 14.056 -2.026 1.00 0.00 C ATOM 0 H ILE A 13 4.034 11.800 2.214 1.00 0.00 H new ATOM 0 HA ILE A 13 4.696 10.419 -0.149 1.00 0.00 H new ATOM 0 HB ILE A 13 3.705 12.704 -0.023 1.00 0.00 H new ATOM 0 HG12 ILE A 13 6.416 12.596 -1.436 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.939 11.894 -2.065 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.174 14.627 0.491 1.00 0.00 H new ATOM 0 HG22 ILE A 13 5.014 13.545 1.895 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.494 13.509 0.908 1.00 0.00 H new ATOM 0 HD11 ILE A 13 5.324 14.144 -3.040 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.847 14.140 -2.047 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.348 14.853 -1.408 1.00 0.00 H new ATOM 197 N ASN A 14 7.201 10.459 -0.491 1.00 0.00 N ATOM 198 CA ASN A 14 8.643 10.224 -0.548 1.00 0.00 C ATOM 199 C ASN A 14 9.065 9.227 0.532 1.00 0.00 C ATOM 200 O ASN A 14 9.983 9.478 1.315 1.00 0.00 O ATOM 201 CB ASN A 14 9.409 11.538 -0.360 1.00 0.00 C ATOM 202 CG ASN A 14 9.649 12.194 -1.717 1.00 0.00 C ATOM 203 OD1 ASN A 14 8.713 12.154 -2.627 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 10.717 12.758 -1.959 1.00 0.00 N flip ATOM 0 H ASN A 14 6.694 10.204 -1.338 1.00 0.00 H new ATOM 0 HA ASN A 14 8.881 9.811 -1.528 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.843 12.211 0.285 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.361 11.347 0.136 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.449 12.790 -1.249 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.869 13.193 -2.869 1.00 0.00 H new ATOM 211 N THR A 15 8.379 8.088 0.563 1.00 0.00 N ATOM 212 CA THR A 15 8.685 7.053 1.548 1.00 0.00 C ATOM 213 C THR A 15 8.482 5.667 0.944 1.00 0.00 C ATOM 214 O THR A 15 7.404 5.342 0.446 1.00 0.00 O ATOM 215 CB THR A 15 7.784 7.199 2.776 1.00 0.00 C ATOM 216 OG1 THR A 15 7.805 8.549 3.219 1.00 0.00 O ATOM 217 CG2 THR A 15 8.290 6.285 3.894 1.00 0.00 C ATOM 0 H THR A 15 7.616 7.859 -0.074 1.00 0.00 H new ATOM 0 HA THR A 15 9.727 7.170 1.847 1.00 0.00 H new ATOM 0 HB THR A 15 6.764 6.918 2.514 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.989 9.003 2.923 1.00 0.00 H new ATOM 0 HG21 THR A 15 7.648 6.390 4.768 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.273 5.250 3.553 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.310 6.564 4.158 1.00 0.00 H new ATOM 225 N ALA A 16 9.533 4.852 0.994 1.00 0.00 N ATOM 226 CA ALA A 16 9.463 3.499 0.450 1.00 0.00 C ATOM 227 C ALA A 16 8.424 2.676 1.203 1.00 0.00 C ATOM 228 O ALA A 16 8.197 2.877 2.396 1.00 0.00 O ATOM 229 CB ALA A 16 10.823 2.807 0.558 1.00 0.00 C ATOM 0 H ALA A 16 10.434 5.102 1.401 1.00 0.00 H new ATOM 0 HA ALA A 16 9.177 3.572 -0.599 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.752 1.800 0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 16 11.566 3.375 -0.002 1.00 0.00 H new ATOM 0 HB3 ALA A 16 11.121 2.752 1.605 1.00 0.00 H new ATOM 235 N LEU A 17 7.795 1.745 0.491 1.00 0.00 N ATOM 236 CA LEU A 17 6.776 0.893 1.100 1.00 0.00 C ATOM 237 C LEU A 17 7.413 -0.357 1.700 1.00 0.00 C ATOM 238 O LEU A 17 8.574 -0.670 1.433 1.00 0.00 O ATOM 239 CB LEU A 17 5.740 0.469 0.058 1.00 0.00 C ATOM 240 CG LEU A 17 5.131 1.711 -0.594 1.00 0.00 C ATOM 241 CD1 LEU A 17 4.444 1.316 -1.902 1.00 0.00 C ATOM 242 CD2 LEU A 17 4.103 2.331 0.354 1.00 0.00 C ATOM 0 H LEU A 17 7.969 1.562 -0.497 1.00 0.00 H new ATOM 0 HA LEU A 17 6.287 1.467 1.888 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.208 -0.160 -0.700 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.958 -0.127 0.529 1.00 0.00 H new ATOM 0 HG LEU A 17 5.918 2.435 -0.802 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.010 2.201 -2.367 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.176 0.873 -2.578 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.656 0.592 -1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.668 3.216 -0.110 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.316 1.606 0.561 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.592 2.613 1.287 1.00 0.00 H new ATOM 254 N THR A 18 6.638 -1.066 2.514 1.00 0.00 N ATOM 255 CA THR A 18 7.129 -2.285 3.152 1.00 0.00 C ATOM 256 C THR A 18 5.976 -3.255 3.391 1.00 0.00 C ATOM 257 O THR A 18 4.854 -3.032 2.937 1.00 0.00 O ATOM 258 CB THR A 18 7.796 -1.966 4.494 1.00 0.00 C ATOM 259 OG1 THR A 18 6.808 -1.558 5.429 1.00 0.00 O ATOM 260 CG2 THR A 18 8.822 -0.845 4.309 1.00 0.00 C ATOM 0 H THR A 18 5.675 -0.822 2.747 1.00 0.00 H new ATOM 0 HA THR A 18 7.863 -2.740 2.486 1.00 0.00 H new ATOM 0 HB THR A 18 8.302 -2.857 4.866 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.613 -0.606 5.304 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.294 -0.622 5.266 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.582 -1.162 3.595 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.322 0.048 3.934 1.00 0.00 H new ATOM 268 N LEU A 19 6.264 -4.334 4.112 1.00 0.00 N ATOM 269 CA LEU A 19 5.242 -5.333 4.410 1.00 0.00 C ATOM 270 C LEU A 19 4.269 -4.803 5.460 1.00 0.00 C ATOM 271 O LEU A 19 3.088 -5.150 5.464 1.00 0.00 O ATOM 272 CB LEU A 19 5.884 -6.620 4.930 1.00 0.00 C ATOM 273 CG LEU A 19 6.191 -7.550 3.753 1.00 0.00 C ATOM 274 CD1 LEU A 19 7.456 -7.071 3.040 1.00 0.00 C ATOM 275 CD2 LEU A 19 6.406 -8.973 4.273 1.00 0.00 C ATOM 0 H LEU A 19 7.186 -4.539 4.497 1.00 0.00 H new ATOM 0 HA LEU A 19 4.702 -5.546 3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.800 -6.388 5.473 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.214 -7.115 5.633 1.00 0.00 H new ATOM 0 HG LEU A 19 5.355 -7.540 3.053 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.674 -7.733 2.202 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.304 -6.057 2.671 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.293 -7.081 3.738 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.625 -9.637 3.437 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.242 -8.982 4.972 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.504 -9.315 4.781 1.00 0.00 H new ATOM 287 N VAL A 20 4.779 -3.957 6.352 1.00 0.00 N ATOM 288 CA VAL A 20 3.947 -3.383 7.406 1.00 0.00 C ATOM 289 C VAL A 20 3.035 -2.289 6.842 1.00 0.00 C ATOM 290 O VAL A 20 1.962 -2.020 7.382 1.00 0.00 O ATOM 291 CB VAL A 20 4.831 -2.814 8.529 1.00 0.00 C ATOM 292 CG1 VAL A 20 5.739 -1.708 7.984 1.00 0.00 C ATOM 293 CG2 VAL A 20 3.952 -2.247 9.652 1.00 0.00 C ATOM 0 H VAL A 20 5.754 -3.656 6.367 1.00 0.00 H new ATOM 0 HA VAL A 20 3.319 -4.173 7.818 1.00 0.00 H new ATOM 0 HB VAL A 20 5.450 -3.620 8.924 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.358 -1.315 8.790 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.378 -2.115 7.201 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.127 -0.905 7.572 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.586 -1.846 10.443 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.322 -1.452 9.254 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.323 -3.040 10.057 1.00 0.00 H new ATOM 303 N MET A 21 3.470 -1.662 5.751 1.00 0.00 N ATOM 304 CA MET A 21 2.681 -0.600 5.128 1.00 0.00 C ATOM 305 C MET A 21 1.856 -1.144 3.961 1.00 0.00 C ATOM 306 O MET A 21 1.531 -0.415 3.025 1.00 0.00 O ATOM 307 CB MET A 21 3.597 0.512 4.613 1.00 0.00 C ATOM 308 CG MET A 21 4.303 1.174 5.796 1.00 0.00 C ATOM 309 SD MET A 21 5.935 1.765 5.280 1.00 0.00 S ATOM 310 CE MET A 21 5.372 2.896 3.986 1.00 0.00 C ATOM 0 H MET A 21 4.353 -1.867 5.284 1.00 0.00 H new ATOM 0 HA MET A 21 2.007 -0.200 5.886 1.00 0.00 H new ATOM 0 HB2 MET A 21 4.331 0.102 3.920 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.016 1.251 4.062 1.00 0.00 H new ATOM 0 HG2 MET A 21 3.706 2.006 6.169 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.406 0.462 6.615 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.218 3.188 3.364 1.00 0.00 H new ATOM 0 HE2 MET A 21 4.623 2.399 3.369 1.00 0.00 H new ATOM 0 HE3 MET A 21 4.935 3.784 4.443 1.00 0.00 H new ATOM 320 N MET A 22 1.517 -2.431 4.027 1.00 0.00 N ATOM 321 CA MET A 22 0.726 -3.051 2.967 1.00 0.00 C ATOM 322 C MET A 22 -0.123 -4.187 3.531 1.00 0.00 C ATOM 323 O MET A 22 0.263 -4.852 4.493 1.00 0.00 O ATOM 324 CB MET A 22 1.636 -3.608 1.871 1.00 0.00 C ATOM 325 CG MET A 22 2.182 -2.453 1.028 1.00 0.00 C ATOM 326 SD MET A 22 2.467 -3.021 -0.668 1.00 0.00 S ATOM 327 CE MET A 22 3.578 -4.393 -0.270 1.00 0.00 C ATOM 0 H MET A 22 1.773 -3.056 4.791 1.00 0.00 H new ATOM 0 HA MET A 22 0.076 -2.285 2.543 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.458 -4.169 2.316 1.00 0.00 H new ATOM 0 HB3 MET A 22 1.081 -4.303 1.240 1.00 0.00 H new ATOM 0 HG2 MET A 22 1.476 -1.622 1.030 1.00 0.00 H new ATOM 0 HG3 MET A 22 3.112 -2.082 1.459 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.402 -4.413 -0.983 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.973 -4.261 0.737 1.00 0.00 H new ATOM 0 HE3 MET A 22 3.029 -5.333 -0.324 1.00 0.00 H new ATOM 337 N ARG A 23 -1.285 -4.401 2.919 1.00 0.00 N ATOM 338 CA ARG A 23 -2.186 -5.460 3.366 1.00 0.00 C ATOM 339 C ARG A 23 -3.167 -5.827 2.257 1.00 0.00 C ATOM 340 O ARG A 23 -3.155 -5.235 1.177 1.00 0.00 O ATOM 341 CB ARG A 23 -2.972 -5.015 4.601 1.00 0.00 C ATOM 342 CG ARG A 23 -3.680 -3.691 4.306 1.00 0.00 C ATOM 343 CD ARG A 23 -4.561 -3.308 5.496 1.00 0.00 C ATOM 344 NE ARG A 23 -5.859 -3.974 5.412 1.00 0.00 N ATOM 345 CZ ARG A 23 -6.242 -4.845 6.341 1.00 0.00 C ATOM 346 NH1 ARG A 23 -6.450 -4.446 7.566 1.00 0.00 N ATOM 347 NH2 ARG A 23 -6.411 -6.101 6.026 1.00 0.00 N ATOM 0 H ARG A 23 -1.622 -3.862 2.121 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.580 -6.330 3.619 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.702 -5.777 4.874 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.299 -4.898 5.451 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.946 -2.908 4.116 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.287 -3.784 3.405 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.064 -3.584 6.426 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.702 -2.227 5.518 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.480 -3.768 4.630 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.319 -3.465 7.812 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.744 -5.115 8.277 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.249 -6.413 5.068 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.705 -6.770 6.738 1.00 0.00 H new ATOM 361 N SER A 24 -4.017 -6.811 2.536 1.00 0.00 N ATOM 362 CA SER A 24 -5.005 -7.252 1.556 1.00 0.00 C ATOM 363 C SER A 24 -6.418 -7.022 2.082 1.00 0.00 C ATOM 364 O SER A 24 -6.767 -7.465 3.177 1.00 0.00 O ATOM 365 CB SER A 24 -4.825 -8.738 1.246 1.00 0.00 C ATOM 366 OG SER A 24 -5.919 -9.190 0.458 1.00 0.00 O ATOM 0 H SER A 24 -4.042 -7.314 3.423 1.00 0.00 H new ATOM 0 HA SER A 24 -4.857 -6.671 0.646 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.888 -8.899 0.714 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.768 -9.310 2.172 1.00 0.00 H new ATOM 0 HG SER A 24 -5.806 -10.142 0.256 1.00 0.00 H new ATOM 372 N GLU A 25 -7.227 -6.327 1.289 1.00 0.00 N ATOM 373 CA GLU A 25 -8.604 -6.041 1.683 1.00 0.00 C ATOM 374 C GLU A 25 -9.447 -5.696 0.459 1.00 0.00 C ATOM 375 O GLU A 25 -8.963 -5.086 -0.495 1.00 0.00 O ATOM 376 CB GLU A 25 -8.648 -4.869 2.665 1.00 0.00 C ATOM 377 CG GLU A 25 -10.059 -4.740 3.242 1.00 0.00 C ATOM 378 CD GLU A 25 -10.027 -3.830 4.466 1.00 0.00 C ATOM 379 OE1 GLU A 25 -9.368 -4.189 5.428 1.00 0.00 O ATOM 380 OE2 GLU A 25 -10.660 -2.788 4.422 1.00 0.00 O ATOM 0 H GLU A 25 -6.958 -5.954 0.379 1.00 0.00 H new ATOM 0 HA GLU A 25 -9.008 -6.932 2.164 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.928 -5.026 3.468 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.365 -3.946 2.159 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.735 -4.332 2.490 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -10.443 -5.723 3.516 1.00 0.00 H new ATOM 387 N VAL A 26 -10.716 -6.093 0.499 1.00 0.00 N ATOM 388 CA VAL A 26 -11.625 -5.822 -0.612 1.00 0.00 C ATOM 389 C VAL A 26 -12.175 -4.403 -0.512 1.00 0.00 C ATOM 390 O VAL A 26 -12.968 -4.090 0.375 1.00 0.00 O ATOM 391 CB VAL A 26 -12.793 -6.813 -0.605 1.00 0.00 C ATOM 392 CG1 VAL A 26 -13.621 -6.639 -1.881 1.00 0.00 C ATOM 393 CG2 VAL A 26 -12.251 -8.243 -0.544 1.00 0.00 C ATOM 0 H VAL A 26 -11.135 -6.598 1.280 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.065 -5.931 -1.541 1.00 0.00 H new ATOM 0 HB VAL A 26 -13.421 -6.624 0.265 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -14.452 -7.345 -1.875 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -14.009 -5.622 -1.927 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -12.992 -6.827 -2.751 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -13.083 -8.947 -0.539 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.621 -8.431 -1.414 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.662 -8.370 0.364 1.00 0.00 H new ATOM 403 N VAL A 27 -11.745 -3.549 -1.437 1.00 0.00 N ATOM 404 CA VAL A 27 -12.199 -2.160 -1.447 1.00 0.00 C ATOM 405 C VAL A 27 -12.484 -1.705 -2.875 1.00 0.00 C ATOM 406 O VAL A 27 -12.068 -2.344 -3.841 1.00 0.00 O ATOM 407 CB VAL A 27 -11.138 -1.245 -0.835 1.00 0.00 C ATOM 408 CG1 VAL A 27 -10.974 -1.575 0.650 1.00 0.00 C ATOM 409 CG2 VAL A 27 -9.804 -1.461 -1.553 1.00 0.00 C ATOM 0 H VAL A 27 -11.091 -3.789 -2.181 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.113 -2.100 -0.856 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.448 -0.206 -0.945 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.218 -0.923 1.086 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.924 -1.424 1.163 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -10.664 -2.614 0.760 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.047 -0.809 -1.118 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.495 -2.500 -1.442 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.919 -1.227 -2.612 1.00 0.00 H new ATOM 419 N THR A 28 -13.199 -0.590 -2.996 1.00 0.00 N ATOM 420 CA THR A 28 -13.537 -0.053 -4.312 1.00 0.00 C ATOM 421 C THR A 28 -12.877 1.318 -4.512 1.00 0.00 C ATOM 422 O THR A 28 -12.743 2.087 -3.561 1.00 0.00 O ATOM 423 CB THR A 28 -15.055 0.097 -4.453 1.00 0.00 C ATOM 424 OG1 THR A 28 -15.356 0.723 -5.694 1.00 0.00 O ATOM 425 CG2 THR A 28 -15.596 0.949 -3.303 1.00 0.00 C ATOM 0 H THR A 28 -13.552 -0.046 -2.209 1.00 0.00 H new ATOM 0 HA THR A 28 -13.170 -0.748 -5.068 1.00 0.00 H new ATOM 0 HB THR A 28 -15.521 -0.888 -4.421 1.00 0.00 H new ATOM 0 HG1 THR A 28 -16.327 0.818 -5.786 1.00 0.00 H new ATOM 0 HG21 THR A 28 -16.676 1.055 -3.405 1.00 0.00 H new ATOM 0 HG22 THR A 28 -15.367 0.466 -2.353 1.00 0.00 H new ATOM 0 HG23 THR A 28 -15.131 1.934 -3.330 1.00 0.00 H new ATOM 433 N PRO A 29 -12.453 1.648 -5.747 1.00 0.00 N ATOM 434 CA PRO A 29 -12.583 0.769 -6.932 1.00 0.00 C ATOM 435 C PRO A 29 -11.480 -0.284 -7.005 1.00 0.00 C ATOM 436 O PRO A 29 -10.507 -0.238 -6.254 1.00 0.00 O ATOM 437 CB PRO A 29 -12.462 1.760 -8.083 1.00 0.00 C ATOM 438 CG PRO A 29 -11.702 2.970 -7.552 1.00 0.00 C ATOM 439 CD PRO A 29 -11.806 2.945 -6.024 1.00 0.00 C ATOM 0 HA PRO A 29 -13.508 0.193 -6.929 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -11.933 1.311 -8.924 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -13.448 2.052 -8.445 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -10.659 2.935 -7.866 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -12.124 3.893 -7.950 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -10.825 3.014 -5.553 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -12.399 3.779 -5.648 1.00 0.00 H new ATOM 447 N VAL A 30 -11.647 -1.237 -7.919 1.00 0.00 N ATOM 448 CA VAL A 30 -10.662 -2.302 -8.084 1.00 0.00 C ATOM 449 C VAL A 30 -9.309 -1.713 -8.494 1.00 0.00 C ATOM 450 O VAL A 30 -9.151 -1.187 -9.596 1.00 0.00 O ATOM 451 CB VAL A 30 -11.141 -3.313 -9.139 1.00 0.00 C ATOM 452 CG1 VAL A 30 -11.305 -2.621 -10.496 1.00 0.00 C ATOM 453 CG2 VAL A 30 -10.126 -4.455 -9.266 1.00 0.00 C ATOM 0 H VAL A 30 -12.446 -1.294 -8.550 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.546 -2.819 -7.132 1.00 0.00 H new ATOM 0 HB VAL A 30 -12.103 -3.718 -8.825 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -11.644 -3.346 -11.236 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.039 -1.820 -10.410 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -10.348 -2.204 -10.810 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -10.472 -5.167 -10.015 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -9.160 -4.051 -9.568 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -10.024 -4.960 -8.305 1.00 0.00 H new ATOM 463 N GLY A 31 -8.338 -1.810 -7.591 1.00 0.00 N ATOM 464 CA GLY A 31 -7.003 -1.286 -7.863 1.00 0.00 C ATOM 465 C GLY A 31 -6.013 -2.423 -8.090 1.00 0.00 C ATOM 466 O GLY A 31 -6.259 -3.333 -8.881 1.00 0.00 O ATOM 0 H GLY A 31 -8.448 -2.242 -6.673 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.032 -0.642 -8.742 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.671 -0.670 -7.027 1.00 0.00 H new ATOM 470 N ILE A 32 -4.888 -2.361 -7.382 1.00 0.00 N ATOM 471 CA ILE A 32 -3.861 -3.391 -7.509 1.00 0.00 C ATOM 472 C ILE A 32 -4.265 -4.638 -6.708 1.00 0.00 C ATOM 473 O ILE A 32 -4.793 -4.516 -5.603 1.00 0.00 O ATOM 474 CB ILE A 32 -2.518 -2.872 -6.986 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.182 -1.544 -7.674 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.420 -3.892 -7.290 1.00 0.00 C ATOM 477 CD1 ILE A 32 -1.017 -0.872 -6.946 1.00 0.00 C ATOM 0 H ILE A 32 -4.666 -1.617 -6.721 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.761 -3.649 -8.563 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.584 -2.720 -5.909 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.920 -1.719 -8.717 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.054 -0.889 -7.670 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.465 -3.521 -6.917 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.657 -4.838 -6.803 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.354 -4.045 -8.367 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.778 0.072 -7.435 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.296 -0.683 -5.909 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.145 -1.526 -6.974 1.00 0.00 H new ATOM 489 N PRO A 33 -4.031 -5.851 -7.243 1.00 0.00 N ATOM 490 CA PRO A 33 -4.396 -7.091 -6.534 1.00 0.00 C ATOM 491 C PRO A 33 -3.356 -7.510 -5.496 1.00 0.00 C ATOM 492 O PRO A 33 -2.216 -7.044 -5.512 1.00 0.00 O ATOM 493 CB PRO A 33 -4.468 -8.106 -7.668 1.00 0.00 C ATOM 494 CG PRO A 33 -3.595 -7.576 -8.801 1.00 0.00 C ATOM 495 CD PRO A 33 -3.400 -6.074 -8.566 1.00 0.00 C ATOM 0 HA PRO A 33 -5.318 -6.987 -5.963 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -4.115 -9.082 -7.334 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -5.497 -8.236 -8.003 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.634 -8.090 -8.817 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.069 -7.755 -9.766 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.345 -5.802 -8.559 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.878 -5.480 -9.345 1.00 0.00 H new ATOM 503 N ALA A 34 -3.767 -8.396 -4.595 1.00 0.00 N ATOM 504 CA ALA A 34 -2.874 -8.882 -3.544 1.00 0.00 C ATOM 505 C ALA A 34 -1.733 -9.725 -4.125 1.00 0.00 C ATOM 506 O ALA A 34 -0.747 -10.003 -3.442 1.00 0.00 O ATOM 507 CB ALA A 34 -3.651 -9.730 -2.537 1.00 0.00 C ATOM 0 H ALA A 34 -4.707 -8.792 -4.569 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.450 -8.009 -3.048 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.973 -10.085 -1.761 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.438 -9.127 -2.084 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.097 -10.584 -3.047 1.00 0.00 H new ATOM 513 N GLU A 35 -1.871 -10.140 -5.384 1.00 0.00 N ATOM 514 CA GLU A 35 -0.838 -10.954 -6.020 1.00 0.00 C ATOM 515 C GLU A 35 0.444 -10.151 -6.267 1.00 0.00 C ATOM 516 O GLU A 35 1.478 -10.721 -6.616 1.00 0.00 O ATOM 517 CB GLU A 35 -1.343 -11.499 -7.358 1.00 0.00 C ATOM 518 CG GLU A 35 -2.370 -12.604 -7.105 1.00 0.00 C ATOM 519 CD GLU A 35 -3.077 -12.950 -8.411 1.00 0.00 C ATOM 520 OE1 GLU A 35 -2.387 -13.199 -9.386 1.00 0.00 O ATOM 521 OE2 GLU A 35 -4.297 -12.962 -8.416 1.00 0.00 O ATOM 0 H GLU A 35 -2.675 -9.930 -5.975 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.611 -11.775 -5.340 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.793 -10.697 -7.943 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.509 -11.890 -7.941 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.877 -13.488 -6.701 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -3.097 -12.277 -6.361 1.00 0.00 H new ATOM 528 N ASP A 36 0.378 -8.827 -6.096 1.00 0.00 N ATOM 529 CA ASP A 36 1.557 -7.991 -6.323 1.00 0.00 C ATOM 530 C ASP A 36 2.007 -7.302 -5.036 1.00 0.00 C ATOM 531 O ASP A 36 2.632 -6.242 -5.074 1.00 0.00 O ATOM 532 CB ASP A 36 1.258 -6.924 -7.378 1.00 0.00 C ATOM 533 CG ASP A 36 1.123 -7.584 -8.745 1.00 0.00 C ATOM 534 OD1 ASP A 36 2.145 -7.897 -9.334 1.00 0.00 O ATOM 535 OD2 ASP A 36 -0.001 -7.768 -9.184 1.00 0.00 O ATOM 0 H ASP A 36 -0.460 -8.322 -5.808 1.00 0.00 H new ATOM 0 HA ASP A 36 2.357 -8.644 -6.672 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.339 -6.395 -7.125 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.057 -6.183 -7.398 1.00 0.00 H new ATOM 540 N ILE A 37 1.702 -7.916 -3.896 1.00 0.00 N ATOM 541 CA ILE A 37 2.102 -7.348 -2.611 1.00 0.00 C ATOM 542 C ILE A 37 3.636 -7.370 -2.456 1.00 0.00 C ATOM 543 O ILE A 37 4.225 -6.360 -2.072 1.00 0.00 O ATOM 544 CB ILE A 37 1.436 -8.107 -1.451 1.00 0.00 C ATOM 545 CG1 ILE A 37 -0.082 -7.959 -1.565 1.00 0.00 C ATOM 546 CG2 ILE A 37 1.889 -7.531 -0.102 1.00 0.00 C ATOM 547 CD1 ILE A 37 -0.765 -9.116 -0.833 1.00 0.00 C ATOM 0 H ILE A 37 1.187 -8.794 -3.834 1.00 0.00 H new ATOM 0 HA ILE A 37 1.769 -6.311 -2.582 1.00 0.00 H new ATOM 0 HB ILE A 37 1.724 -9.157 -1.505 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.398 -7.007 -1.138 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.379 -7.952 -2.614 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.408 -8.080 0.708 1.00 0.00 H new ATOM 0 HG22 ILE A 37 2.971 -7.625 -0.011 1.00 0.00 H new ATOM 0 HG23 ILE A 37 1.610 -6.479 -0.043 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.847 -9.010 -0.914 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.458 -10.061 -1.280 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.477 -9.102 0.218 1.00 0.00 H new ATOM 559 N PRO A 38 4.316 -8.497 -2.752 1.00 0.00 N ATOM 560 CA PRO A 38 5.787 -8.557 -2.626 1.00 0.00 C ATOM 561 C PRO A 38 6.505 -7.849 -3.774 1.00 0.00 C ATOM 562 O PRO A 38 7.656 -7.435 -3.644 1.00 0.00 O ATOM 563 CB PRO A 38 6.064 -10.055 -2.650 1.00 0.00 C ATOM 564 CG PRO A 38 4.887 -10.710 -3.358 1.00 0.00 C ATOM 565 CD PRO A 38 3.695 -9.760 -3.228 1.00 0.00 C ATOM 0 HA PRO A 38 6.149 -8.053 -1.730 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.996 -10.267 -3.173 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.171 -10.444 -1.638 1.00 0.00 H new ATOM 0 HG2 PRO A 38 5.122 -10.892 -4.407 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.659 -11.677 -2.910 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.184 -9.623 -4.181 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.956 -10.136 -2.521 1.00 0.00 H new ATOM 573 N ARG A 39 5.808 -7.707 -4.901 1.00 0.00 N ATOM 574 CA ARG A 39 6.386 -7.040 -6.064 1.00 0.00 C ATOM 575 C ARG A 39 6.387 -5.523 -5.870 1.00 0.00 C ATOM 576 O ARG A 39 7.196 -4.811 -6.466 1.00 0.00 O ATOM 577 CB ARG A 39 5.588 -7.381 -7.325 1.00 0.00 C ATOM 578 CG ARG A 39 6.533 -7.447 -8.527 1.00 0.00 C ATOM 579 CD ARG A 39 5.802 -6.961 -9.780 1.00 0.00 C ATOM 580 NE ARG A 39 6.482 -7.428 -10.986 1.00 0.00 N ATOM 581 CZ ARG A 39 7.385 -6.669 -11.600 1.00 0.00 C ATOM 582 NH1 ARG A 39 8.599 -6.588 -11.128 1.00 0.00 N ATOM 583 NH2 ARG A 39 7.057 -6.006 -12.675 1.00 0.00 N ATOM 0 H ARG A 39 4.853 -8.041 -5.032 1.00 0.00 H new ATOM 0 HA ARG A 39 7.412 -7.390 -6.176 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.078 -8.336 -7.198 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.818 -6.628 -7.495 1.00 0.00 H new ATOM 0 HG2 ARG A 39 7.413 -6.831 -8.345 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.884 -8.469 -8.671 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.774 -7.324 -9.772 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.755 -5.872 -9.781 1.00 0.00 H new ATOM 0 HE ARG A 39 6.261 -8.350 -11.363 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.855 -7.107 -10.288 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.292 -6.006 -11.599 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.108 -6.070 -13.044 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.749 -5.424 -13.146 1.00 0.00 H new ATOM 597 N LEU A 40 5.471 -5.033 -5.033 1.00 0.00 N ATOM 598 CA LEU A 40 5.378 -3.597 -4.775 1.00 0.00 C ATOM 599 C LEU A 40 6.108 -3.230 -3.484 1.00 0.00 C ATOM 600 O LEU A 40 5.720 -2.297 -2.782 1.00 0.00 O ATOM 601 CB LEU A 40 3.914 -3.172 -4.650 1.00 0.00 C ATOM 602 CG LEU A 40 3.339 -2.901 -6.041 1.00 0.00 C ATOM 603 CD1 LEU A 40 1.856 -3.279 -6.061 1.00 0.00 C ATOM 604 CD2 LEU A 40 3.488 -1.415 -6.373 1.00 0.00 C ATOM 0 H LEU A 40 4.791 -5.602 -4.528 1.00 0.00 H new ATOM 0 HA LEU A 40 5.843 -3.078 -5.613 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.339 -3.954 -4.153 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.836 -2.277 -4.032 1.00 0.00 H new ATOM 0 HG LEU A 40 3.877 -3.495 -6.779 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.445 -3.086 -7.052 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.747 -4.337 -5.822 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.319 -2.683 -5.323 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.078 -1.221 -7.364 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.949 -0.821 -5.635 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.543 -1.143 -6.357 1.00 0.00 H new ATOM 616 N VAL A 41 7.169 -3.973 -3.179 1.00 0.00 N ATOM 617 CA VAL A 41 7.942 -3.711 -1.968 1.00 0.00 C ATOM 618 C VAL A 41 9.046 -2.696 -2.255 1.00 0.00 C ATOM 619 O VAL A 41 9.666 -2.712 -3.318 1.00 0.00 O ATOM 620 CB VAL A 41 8.572 -5.005 -1.442 1.00 0.00 C ATOM 621 CG1 VAL A 41 9.238 -4.742 -0.088 1.00 0.00 C ATOM 622 CG2 VAL A 41 7.485 -6.069 -1.272 1.00 0.00 C ATOM 0 H VAL A 41 7.510 -4.751 -3.745 1.00 0.00 H new ATOM 0 HA VAL A 41 7.265 -3.309 -1.214 1.00 0.00 H new ATOM 0 HB VAL A 41 9.321 -5.355 -2.153 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.685 -5.664 0.283 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.013 -3.985 -0.205 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.491 -4.390 0.623 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.933 -6.990 -0.898 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.737 -5.715 -0.563 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.010 -6.261 -2.234 1.00 0.00 H new ATOM 632 N SER A 42 9.283 -1.812 -1.288 1.00 0.00 N ATOM 633 CA SER A 42 10.314 -0.786 -1.435 1.00 0.00 C ATOM 634 C SER A 42 10.001 0.121 -2.622 1.00 0.00 C ATOM 635 O SER A 42 10.901 0.590 -3.320 1.00 0.00 O ATOM 636 CB SER A 42 11.685 -1.429 -1.644 1.00 0.00 C ATOM 637 OG SER A 42 12.005 -2.231 -0.514 1.00 0.00 O ATOM 0 H SER A 42 8.780 -1.785 -0.401 1.00 0.00 H new ATOM 0 HA SER A 42 10.329 -0.193 -0.521 1.00 0.00 H new ATOM 0 HB2 SER A 42 11.680 -2.039 -2.547 1.00 0.00 H new ATOM 0 HB3 SER A 42 12.443 -0.659 -1.784 1.00 0.00 H new ATOM 0 HG SER A 42 12.883 -2.646 -0.646 1.00 0.00 H new ATOM 643 N MET A 43 8.712 0.364 -2.842 1.00 0.00 N ATOM 644 CA MET A 43 8.287 1.220 -3.947 1.00 0.00 C ATOM 645 C MET A 43 8.085 2.652 -3.464 1.00 0.00 C ATOM 646 O MET A 43 7.764 2.891 -2.299 1.00 0.00 O ATOM 647 CB MET A 43 6.976 0.707 -4.548 1.00 0.00 C ATOM 648 CG MET A 43 7.183 -0.706 -5.096 1.00 0.00 C ATOM 649 SD MET A 43 8.292 -0.643 -6.525 1.00 0.00 S ATOM 650 CE MET A 43 7.057 -0.140 -7.749 1.00 0.00 C ATOM 0 H MET A 43 7.951 -0.014 -2.278 1.00 0.00 H new ATOM 0 HA MET A 43 9.067 1.200 -4.708 1.00 0.00 H new ATOM 0 HB2 MET A 43 6.193 0.703 -3.790 1.00 0.00 H new ATOM 0 HB3 MET A 43 6.644 1.372 -5.345 1.00 0.00 H new ATOM 0 HG2 MET A 43 7.604 -1.349 -4.323 1.00 0.00 H new ATOM 0 HG3 MET A 43 6.225 -1.140 -5.384 1.00 0.00 H new ATOM 0 HE1 MET A 43 7.221 -0.687 -8.678 1.00 0.00 H new ATOM 0 HE2 MET A 43 6.059 -0.360 -7.370 1.00 0.00 H new ATOM 0 HE3 MET A 43 7.146 0.930 -7.937 1.00 0.00 H new ATOM 660 N GLN A 44 8.275 3.604 -4.373 1.00 0.00 N ATOM 661 CA GLN A 44 8.113 5.015 -4.032 1.00 0.00 C ATOM 662 C GLN A 44 6.863 5.583 -4.697 1.00 0.00 C ATOM 663 O GLN A 44 6.632 5.384 -5.889 1.00 0.00 O ATOM 664 CB GLN A 44 9.331 5.819 -4.488 1.00 0.00 C ATOM 665 CG GLN A 44 10.600 5.210 -3.887 1.00 0.00 C ATOM 666 CD GLN A 44 11.147 4.144 -4.830 1.00 0.00 C ATOM 667 OE1 GLN A 44 11.046 4.272 -6.050 1.00 0.00 O ATOM 668 NE2 GLN A 44 11.727 3.086 -4.331 1.00 0.00 N ATOM 0 H GLN A 44 8.539 3.428 -5.342 1.00 0.00 H new ATOM 0 HA GLN A 44 8.014 5.091 -2.949 1.00 0.00 H new ATOM 0 HB2 GLN A 44 9.394 5.817 -5.576 1.00 0.00 H new ATOM 0 HB3 GLN A 44 9.231 6.859 -4.176 1.00 0.00 H new ATOM 0 HG2 GLN A 44 11.348 5.986 -3.726 1.00 0.00 H new ATOM 0 HG3 GLN A 44 10.380 4.772 -2.914 1.00 0.00 H new ATOM 0 HE21 GLN A 44 11.811 2.979 -3.320 1.00 0.00 H new ATOM 0 HE22 GLN A 44 12.096 2.366 -4.952 1.00 0.00 H new ATOM 677 N VAL A 45 6.060 6.292 -3.910 1.00 0.00 N ATOM 678 CA VAL A 45 4.831 6.889 -4.429 1.00 0.00 C ATOM 679 C VAL A 45 5.079 8.334 -4.852 1.00 0.00 C ATOM 680 O VAL A 45 6.050 8.962 -4.430 1.00 0.00 O ATOM 681 CB VAL A 45 3.732 6.861 -3.366 1.00 0.00 C ATOM 682 CG1 VAL A 45 3.350 5.411 -3.063 1.00 0.00 C ATOM 683 CG2 VAL A 45 4.240 7.532 -2.088 1.00 0.00 C ATOM 0 H VAL A 45 6.234 6.467 -2.920 1.00 0.00 H new ATOM 0 HA VAL A 45 4.512 6.307 -5.294 1.00 0.00 H new ATOM 0 HB VAL A 45 2.858 7.397 -3.735 1.00 0.00 H new ATOM 0 HG11 VAL A 45 2.567 5.392 -2.305 1.00 0.00 H new ATOM 0 HG12 VAL A 45 2.987 4.933 -3.973 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.224 4.874 -2.695 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.457 7.512 -1.330 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.115 6.997 -1.719 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.511 8.566 -2.303 1.00 0.00 H new ATOM 693 N ASN A 46 4.188 8.854 -5.692 1.00 0.00 N ATOM 694 CA ASN A 46 4.318 10.228 -6.170 1.00 0.00 C ATOM 695 C ASN A 46 3.802 11.210 -5.121 1.00 0.00 C ATOM 696 O ASN A 46 4.321 12.317 -4.979 1.00 0.00 O ATOM 697 CB ASN A 46 3.531 10.423 -7.469 1.00 0.00 C ATOM 698 CG ASN A 46 2.070 10.040 -7.252 1.00 0.00 C ATOM 699 OD1 ASN A 46 1.196 10.972 -6.989 1.00 0.00 O flip ATOM 700 ND2 ASN A 46 1.711 8.864 -7.322 1.00 0.00 N flip ATOM 0 H ASN A 46 3.377 8.352 -6.053 1.00 0.00 H new ATOM 0 HA ASN A 46 5.375 10.419 -6.356 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.600 11.461 -7.794 1.00 0.00 H new ATOM 0 HB3 ASN A 46 3.963 9.812 -8.262 1.00 0.00 H new ATOM 0 HD21 ASN A 46 2.393 8.134 -7.528 1.00 0.00 H new ATOM 0 HD22 ASN A 46 0.732 8.620 -7.174 1.00 0.00 H new ATOM 707 N ARG A 47 2.775 10.791 -4.388 1.00 0.00 N ATOM 708 CA ARG A 47 2.193 11.641 -3.353 1.00 0.00 C ATOM 709 C ARG A 47 2.030 10.863 -2.051 1.00 0.00 C ATOM 710 O ARG A 47 2.407 9.695 -1.957 1.00 0.00 O ATOM 711 CB ARG A 47 0.826 12.167 -3.795 1.00 0.00 C ATOM 712 CG ARG A 47 -0.074 10.993 -4.185 1.00 0.00 C ATOM 713 CD ARG A 47 -1.308 11.517 -4.921 1.00 0.00 C ATOM 714 NE ARG A 47 -2.329 11.950 -3.972 1.00 0.00 N ATOM 715 CZ ARG A 47 -3.522 12.362 -4.391 1.00 0.00 C ATOM 716 NH1 ARG A 47 -3.719 13.623 -4.662 1.00 0.00 N ATOM 717 NH2 ARG A 47 -4.497 11.505 -4.529 1.00 0.00 N ATOM 0 H ARG A 47 2.332 9.878 -4.489 1.00 0.00 H new ATOM 0 HA ARG A 47 2.869 12.481 -3.191 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.367 12.738 -2.988 1.00 0.00 H new ATOM 0 HB3 ARG A 47 0.942 12.846 -4.640 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.473 10.297 -4.821 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -0.376 10.441 -3.295 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.027 12.350 -5.566 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -1.712 10.737 -5.566 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.124 11.936 -2.973 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.958 14.293 -4.553 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -4.634 13.939 -4.983 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -4.344 10.519 -4.315 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -5.412 11.821 -4.850 1.00 0.00 H new ATOM 731 N ALA A 48 1.466 11.527 -1.045 1.00 0.00 N ATOM 732 CA ALA A 48 1.257 10.892 0.253 1.00 0.00 C ATOM 733 C ALA A 48 0.017 10.005 0.224 1.00 0.00 C ATOM 734 O ALA A 48 -1.042 10.406 -0.261 1.00 0.00 O ATOM 735 CB ALA A 48 1.087 11.951 1.344 1.00 0.00 C ATOM 0 H ALA A 48 1.148 12.495 -1.102 1.00 0.00 H new ATOM 0 HA ALA A 48 2.133 10.281 0.471 1.00 0.00 H new ATOM 0 HB1 ALA A 48 0.932 11.461 2.305 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.983 12.571 1.392 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.225 12.577 1.113 1.00 0.00 H new ATOM 741 N VAL A 49 0.161 8.793 0.750 1.00 0.00 N ATOM 742 CA VAL A 49 -0.952 7.847 0.786 1.00 0.00 C ATOM 743 C VAL A 49 -1.261 7.449 2.238 1.00 0.00 C ATOM 744 O VAL A 49 -0.453 6.778 2.878 1.00 0.00 O ATOM 745 CB VAL A 49 -0.603 6.585 -0.008 1.00 0.00 C ATOM 746 CG1 VAL A 49 -1.837 5.685 -0.110 1.00 0.00 C ATOM 747 CG2 VAL A 49 -0.143 6.976 -1.415 1.00 0.00 C ATOM 0 H VAL A 49 1.030 8.443 1.155 1.00 0.00 H new ATOM 0 HA VAL A 49 -1.823 8.328 0.342 1.00 0.00 H new ATOM 0 HB VAL A 49 0.197 6.049 0.502 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.587 4.787 -0.675 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.166 5.404 0.890 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.638 6.222 -0.618 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.105 6.077 -1.980 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.943 7.514 -1.923 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.737 7.615 -1.346 1.00 0.00 H new ATOM 757 N PRO A 50 -2.425 7.850 2.789 1.00 0.00 N ATOM 758 CA PRO A 50 -2.781 7.503 4.177 1.00 0.00 C ATOM 759 C PRO A 50 -3.340 6.088 4.305 1.00 0.00 C ATOM 760 O PRO A 50 -3.391 5.333 3.333 1.00 0.00 O ATOM 761 CB PRO A 50 -3.846 8.539 4.512 1.00 0.00 C ATOM 762 CG PRO A 50 -4.451 9.000 3.191 1.00 0.00 C ATOM 763 CD PRO A 50 -3.449 8.658 2.084 1.00 0.00 C ATOM 0 HA PRO A 50 -1.919 7.515 4.844 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -4.612 8.110 5.158 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.410 9.380 5.051 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -5.405 8.504 3.012 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -4.648 10.072 3.212 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.918 8.097 1.276 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.018 9.555 1.640 1.00 0.00 H new ATOM 771 N LEU A 51 -3.757 5.737 5.519 1.00 0.00 N ATOM 772 CA LEU A 51 -4.310 4.409 5.770 1.00 0.00 C ATOM 773 C LEU A 51 -5.666 4.257 5.087 1.00 0.00 C ATOM 774 O LEU A 51 -6.364 5.238 4.833 1.00 0.00 O ATOM 775 CB LEU A 51 -4.481 4.177 7.273 1.00 0.00 C ATOM 776 CG LEU A 51 -3.108 3.995 7.921 1.00 0.00 C ATOM 777 CD1 LEU A 51 -2.565 5.358 8.358 1.00 0.00 C ATOM 778 CD2 LEU A 51 -3.239 3.085 9.144 1.00 0.00 C ATOM 0 H LEU A 51 -3.723 6.346 6.336 1.00 0.00 H new ATOM 0 HA LEU A 51 -3.615 3.673 5.365 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -4.999 5.022 7.726 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -5.097 3.295 7.448 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.424 3.544 7.202 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.586 5.229 8.820 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.473 6.009 7.488 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.249 5.809 9.077 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.261 2.954 9.607 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.923 3.537 9.862 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.627 2.114 8.835 1.00 0.00 H new ATOM 790 N GLY A 52 -6.030 3.011 4.796 1.00 0.00 N ATOM 791 CA GLY A 52 -7.306 2.733 4.143 1.00 0.00 C ATOM 792 C GLY A 52 -7.348 3.346 2.748 1.00 0.00 C ATOM 793 O GLY A 52 -8.400 3.780 2.277 1.00 0.00 O ATOM 0 H GLY A 52 -5.466 2.186 4.999 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.458 1.656 4.076 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.122 3.133 4.745 1.00 0.00 H new ATOM 797 N THR A 53 -6.193 3.375 2.091 1.00 0.00 N ATOM 798 CA THR A 53 -6.106 3.938 0.746 1.00 0.00 C ATOM 799 C THR A 53 -5.804 2.840 -0.269 1.00 0.00 C ATOM 800 O THR A 53 -4.767 2.180 -0.201 1.00 0.00 O ATOM 801 CB THR A 53 -5.007 5.001 0.677 1.00 0.00 C ATOM 802 OG1 THR A 53 -5.194 5.940 1.727 1.00 0.00 O ATOM 803 CG2 THR A 53 -5.074 5.720 -0.671 1.00 0.00 C ATOM 0 H THR A 53 -5.312 3.019 2.462 1.00 0.00 H new ATOM 0 HA THR A 53 -7.066 4.398 0.510 1.00 0.00 H new ATOM 0 HB THR A 53 -4.032 4.525 0.783 1.00 0.00 H new ATOM 0 HG1 THR A 53 -4.330 6.141 2.144 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.291 6.477 -0.719 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.931 4.999 -1.476 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.048 6.198 -0.781 1.00 0.00 H new ATOM 811 N THR A 54 -6.723 2.653 -1.212 1.00 0.00 N ATOM 812 CA THR A 54 -6.549 1.630 -2.240 1.00 0.00 C ATOM 813 C THR A 54 -5.310 1.920 -3.079 1.00 0.00 C ATOM 814 O THR A 54 -5.311 2.808 -3.931 1.00 0.00 O ATOM 815 CB THR A 54 -7.772 1.581 -3.159 1.00 0.00 C ATOM 816 OG1 THR A 54 -8.953 1.716 -2.380 1.00 0.00 O ATOM 817 CG2 THR A 54 -7.801 0.246 -3.905 1.00 0.00 C ATOM 0 H THR A 54 -7.587 3.190 -1.286 1.00 0.00 H new ATOM 0 HA THR A 54 -6.431 0.669 -1.740 1.00 0.00 H new ATOM 0 HB THR A 54 -7.716 2.396 -3.881 1.00 0.00 H new ATOM 0 HG1 THR A 54 -9.737 1.687 -2.967 1.00 0.00 H new ATOM 0 HG21 THR A 54 -8.673 0.213 -4.559 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.895 0.143 -4.503 1.00 0.00 H new ATOM 0 HG23 THR A 54 -7.856 -0.571 -3.186 1.00 0.00 H new ATOM 825 N LEU A 55 -4.250 1.153 -2.831 1.00 0.00 N ATOM 826 CA LEU A 55 -3.001 1.329 -3.569 1.00 0.00 C ATOM 827 C LEU A 55 -3.225 1.083 -5.058 1.00 0.00 C ATOM 828 O LEU A 55 -3.552 -0.027 -5.478 1.00 0.00 O ATOM 829 CB LEU A 55 -1.938 0.353 -3.058 1.00 0.00 C ATOM 830 CG LEU A 55 -0.548 0.881 -3.412 1.00 0.00 C ATOM 831 CD1 LEU A 55 -0.191 2.042 -2.483 1.00 0.00 C ATOM 832 CD2 LEU A 55 0.481 -0.241 -3.242 1.00 0.00 C ATOM 0 H LEU A 55 -4.230 0.411 -2.132 1.00 0.00 H new ATOM 0 HA LEU A 55 -2.659 2.353 -3.416 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -2.029 0.233 -1.978 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -2.089 -0.631 -3.502 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.543 1.228 -4.445 1.00 0.00 H new ATOM 0 HD11 LEU A 55 0.800 2.418 -2.735 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -0.923 2.841 -2.601 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -0.195 1.696 -1.450 1.00 0.00 H new ATOM 0 HD21 LEU A 55 1.473 0.134 -3.494 1.00 0.00 H new ATOM 0 HD22 LEU A 55 0.475 -0.586 -2.208 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.228 -1.070 -3.903 1.00 0.00 H new ATOM 844 N MET A 56 -3.046 2.135 -5.852 1.00 0.00 N ATOM 845 CA MET A 56 -3.233 2.027 -7.295 1.00 0.00 C ATOM 846 C MET A 56 -1.889 1.800 -7.996 1.00 0.00 C ATOM 847 O MET A 56 -0.834 2.079 -7.425 1.00 0.00 O ATOM 848 CB MET A 56 -3.875 3.300 -7.850 1.00 0.00 C ATOM 849 CG MET A 56 -5.398 3.179 -7.772 1.00 0.00 C ATOM 850 SD MET A 56 -6.140 4.826 -7.898 1.00 0.00 S ATOM 851 CE MET A 56 -7.866 4.289 -7.996 1.00 0.00 C ATOM 0 H MET A 56 -2.775 3.062 -5.525 1.00 0.00 H new ATOM 0 HA MET A 56 -3.889 1.177 -7.484 1.00 0.00 H new ATOM 0 HB2 MET A 56 -3.539 4.167 -7.282 1.00 0.00 H new ATOM 0 HB3 MET A 56 -3.564 3.456 -8.883 1.00 0.00 H new ATOM 0 HG2 MET A 56 -5.765 2.541 -8.576 1.00 0.00 H new ATOM 0 HG3 MET A 56 -5.689 2.708 -6.833 1.00 0.00 H new ATOM 0 HE1 MET A 56 -8.514 5.161 -8.081 1.00 0.00 H new ATOM 0 HE2 MET A 56 -8.000 3.651 -8.870 1.00 0.00 H new ATOM 0 HE3 MET A 56 -8.125 3.731 -7.096 1.00 0.00 H new ATOM 861 N PRO A 57 -1.904 1.293 -9.241 1.00 0.00 N ATOM 862 CA PRO A 57 -0.663 1.042 -9.995 1.00 0.00 C ATOM 863 C PRO A 57 -0.105 2.304 -10.650 1.00 0.00 C ATOM 864 O PRO A 57 1.097 2.421 -10.883 1.00 0.00 O ATOM 865 CB PRO A 57 -1.118 0.041 -11.050 1.00 0.00 C ATOM 866 CG PRO A 57 -2.620 0.230 -11.227 1.00 0.00 C ATOM 867 CD PRO A 57 -3.143 0.940 -9.975 1.00 0.00 C ATOM 0 HA PRO A 57 0.147 0.687 -9.358 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -0.595 0.209 -11.991 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.892 -0.978 -10.737 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -2.830 0.820 -12.119 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -3.115 -0.732 -11.358 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.726 1.825 -10.229 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -3.789 0.291 -9.385 1.00 0.00 H new ATOM 875 N ASP A 58 -0.996 3.247 -10.945 1.00 0.00 N ATOM 876 CA ASP A 58 -0.585 4.499 -11.574 1.00 0.00 C ATOM 877 C ASP A 58 0.094 5.409 -10.556 1.00 0.00 C ATOM 878 O ASP A 58 1.006 6.166 -10.888 1.00 0.00 O ATOM 879 CB ASP A 58 -1.796 5.226 -12.163 1.00 0.00 C ATOM 880 CG ASP A 58 -2.860 5.399 -11.086 1.00 0.00 C ATOM 881 OD1 ASP A 58 -2.696 6.275 -10.253 1.00 0.00 O ATOM 882 OD2 ASP A 58 -3.825 4.651 -11.110 1.00 0.00 O ATOM 0 H ASP A 58 -1.996 3.170 -10.761 1.00 0.00 H new ATOM 0 HA ASP A 58 0.117 4.259 -12.372 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.495 6.199 -12.552 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.201 4.659 -13.001 1.00 0.00 H new ATOM 887 N MET A 59 -0.362 5.326 -9.309 1.00 0.00 N ATOM 888 CA MET A 59 0.207 6.147 -8.243 1.00 0.00 C ATOM 889 C MET A 59 1.637 5.712 -7.941 1.00 0.00 C ATOM 890 O MET A 59 2.512 6.537 -7.680 1.00 0.00 O ATOM 891 CB MET A 59 -0.632 6.028 -6.969 1.00 0.00 C ATOM 892 CG MET A 59 -1.715 7.107 -6.967 1.00 0.00 C ATOM 893 SD MET A 59 -2.159 7.513 -5.259 1.00 0.00 S ATOM 894 CE MET A 59 -3.467 6.277 -5.066 1.00 0.00 C ATOM 0 H MET A 59 -1.116 4.706 -9.013 1.00 0.00 H new ATOM 0 HA MET A 59 0.207 7.184 -8.580 1.00 0.00 H new ATOM 0 HB2 MET A 59 -1.089 5.040 -6.913 1.00 0.00 H new ATOM 0 HB3 MET A 59 0.004 6.135 -6.091 1.00 0.00 H new ATOM 0 HG2 MET A 59 -1.357 7.998 -7.483 1.00 0.00 H new ATOM 0 HG3 MET A 59 -2.593 6.757 -7.509 1.00 0.00 H new ATOM 0 HE1 MET A 59 -3.891 6.349 -4.064 1.00 0.00 H new ATOM 0 HE2 MET A 59 -4.249 6.456 -5.804 1.00 0.00 H new ATOM 0 HE3 MET A 59 -3.051 5.281 -5.213 1.00 0.00 H new ATOM 904 N VAL A 60 1.865 4.403 -7.980 1.00 0.00 N ATOM 905 CA VAL A 60 3.194 3.864 -7.708 1.00 0.00 C ATOM 906 C VAL A 60 4.083 3.995 -8.942 1.00 0.00 C ATOM 907 O VAL A 60 3.900 3.291 -9.934 1.00 0.00 O ATOM 908 CB VAL A 60 3.103 2.388 -7.307 1.00 0.00 C ATOM 909 CG1 VAL A 60 4.479 1.893 -6.854 1.00 0.00 C ATOM 910 CG2 VAL A 60 2.106 2.235 -6.156 1.00 0.00 C ATOM 0 H VAL A 60 1.156 3.702 -8.195 1.00 0.00 H new ATOM 0 HA VAL A 60 3.628 4.434 -6.886 1.00 0.00 H new ATOM 0 HB VAL A 60 2.769 1.801 -8.162 1.00 0.00 H new ATOM 0 HG11 VAL A 60 4.412 0.843 -6.569 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.192 2.003 -7.671 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.814 2.480 -5.999 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.040 1.186 -5.869 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.442 2.824 -5.303 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.125 2.586 -6.475 1.00 0.00 H new ATOM 920 N LYS A 61 5.047 4.909 -8.866 1.00 0.00 N ATOM 921 CA LYS A 61 5.963 5.132 -9.982 1.00 0.00 C ATOM 922 C LYS A 61 6.823 3.894 -10.220 1.00 0.00 C ATOM 923 O LYS A 61 7.548 3.443 -9.334 1.00 0.00 O ATOM 924 CB LYS A 61 6.876 6.325 -9.696 1.00 0.00 C ATOM 925 CG LYS A 61 6.097 7.626 -9.899 1.00 0.00 C ATOM 926 CD LYS A 61 7.075 8.776 -10.144 1.00 0.00 C ATOM 927 CE LYS A 61 7.435 8.834 -11.631 1.00 0.00 C ATOM 928 NZ LYS A 61 8.158 10.104 -11.918 1.00 0.00 N ATOM 0 H LYS A 61 5.214 5.502 -8.053 1.00 0.00 H new ATOM 0 HA LYS A 61 5.366 5.337 -10.871 1.00 0.00 H new ATOM 0 HB2 LYS A 61 7.254 6.271 -8.675 1.00 0.00 H new ATOM 0 HB3 LYS A 61 7.742 6.300 -10.358 1.00 0.00 H new ATOM 0 HG2 LYS A 61 5.417 7.527 -10.745 1.00 0.00 H new ATOM 0 HG3 LYS A 61 5.485 7.836 -9.022 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.629 9.720 -9.830 1.00 0.00 H new ATOM 0 HD3 LYS A 61 7.976 8.635 -9.546 1.00 0.00 H new ATOM 0 HE2 LYS A 61 8.057 7.980 -11.899 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.531 8.772 -12.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 8.403 10.144 -12.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.549 10.912 -11.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 9.028 10.144 -11.349 1.00 0.00 H new ATOM 942 N GLY A 62 6.730 3.349 -11.430 1.00 0.00 N ATOM 943 CA GLY A 62 7.502 2.160 -11.781 1.00 0.00 C ATOM 944 C GLY A 62 6.591 0.944 -11.907 1.00 0.00 C ATOM 945 O GLY A 62 6.849 0.036 -12.698 1.00 0.00 O ATOM 0 H GLY A 62 6.135 3.707 -12.177 1.00 0.00 H new ATOM 0 HA2 GLY A 62 8.027 2.326 -12.721 1.00 0.00 H new ATOM 0 HA3 GLY A 62 8.261 1.975 -11.020 1.00 0.00 H new ATOM 949 N TYR A 63 5.520 0.939 -11.119 1.00 0.00 N ATOM 950 CA TYR A 63 4.570 -0.169 -11.147 1.00 0.00 C ATOM 951 C TYR A 63 3.630 -0.032 -12.340 1.00 0.00 C ATOM 952 O TYR A 63 3.016 1.015 -12.549 1.00 0.00 O ATOM 953 CB TYR A 63 3.743 -0.195 -9.860 1.00 0.00 C ATOM 954 CG TYR A 63 2.937 -1.469 -9.802 1.00 0.00 C ATOM 955 CD1 TYR A 63 1.662 -1.529 -10.422 1.00 0.00 C ATOM 956 CD2 TYR A 63 3.453 -2.606 -9.125 1.00 0.00 C ATOM 957 CE1 TYR A 63 0.900 -2.726 -10.366 1.00 0.00 C ATOM 958 CE2 TYR A 63 2.692 -3.805 -9.069 1.00 0.00 C ATOM 959 CZ TYR A 63 1.415 -3.865 -9.690 1.00 0.00 C ATOM 960 OH TYR A 63 0.675 -5.028 -9.637 1.00 0.00 O ATOM 0 H TYR A 63 5.289 1.682 -10.459 1.00 0.00 H new ATOM 0 HA TYR A 63 5.135 -1.097 -11.234 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.400 -0.128 -8.992 1.00 0.00 H new ATOM 0 HB3 TYR A 63 3.079 0.669 -9.825 1.00 0.00 H new ATOM 0 HD1 TYR A 63 1.271 -0.664 -10.937 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.423 -2.559 -8.653 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.071 -2.771 -10.837 1.00 0.00 H new ATOM 0 HE2 TYR A 63 3.084 -4.670 -8.555 1.00 0.00 H new ATOM 0 HH TYR A 63 0.882 -5.583 -10.418 1.00 0.00 H new ATOM 970 N ALA A 64 3.525 -1.103 -13.122 1.00 0.00 N ATOM 971 CA ALA A 64 2.656 -1.095 -14.296 1.00 0.00 C ATOM 972 C ALA A 64 1.585 -2.174 -14.174 1.00 0.00 C ATOM 973 O ALA A 64 1.795 -3.210 -13.543 1.00 0.00 O ATOM 974 CB ALA A 64 3.471 -1.342 -15.566 1.00 0.00 C ATOM 0 H ALA A 64 4.025 -1.979 -12.967 1.00 0.00 H new ATOM 0 HA ALA A 64 2.180 -0.116 -14.356 1.00 0.00 H new ATOM 0 HB1 ALA A 64 2.808 -1.333 -16.431 1.00 0.00 H new ATOM 0 HB2 ALA A 64 4.221 -0.559 -15.675 1.00 0.00 H new ATOM 0 HB3 ALA A 64 3.966 -2.311 -15.498 1.00 0.00 H new ATOM 980 N ALA A 65 0.432 -1.918 -14.787 1.00 0.00 N ATOM 981 CA ALA A 65 -0.671 -2.873 -14.744 1.00 0.00 C ATOM 982 C ALA A 65 -0.877 -3.511 -16.114 1.00 0.00 C ATOM 983 O ALA A 65 -0.198 -3.105 -17.042 1.00 0.00 O ATOM 984 CB ALA A 65 -1.966 -2.178 -14.317 1.00 0.00 C ATOM 0 H ALA A 65 0.238 -1.066 -15.314 1.00 0.00 H new ATOM 0 HA ALA A 65 -0.419 -3.646 -14.018 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -2.778 -2.905 -14.290 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -1.836 -1.743 -13.326 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -2.208 -1.390 -15.030 1.00 0.00 H new TER 990 ALA A 65