USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=14 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= -0.0221 X(o=-0.022,f=-0.022) USER MOD Single : A 1 ASN N :NH3+ -171:sc= 0 (180deg=-0.0224) USER MOD Single : A 2 GLN : amide:sc= -2.73! C(o=-2.7!,f=-7.3!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.858 X(o=-0.86,f=-0.88!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc=-0.00213 X(o=-0.0021,f=-0.059) USER MOD Single : A 15 THR OG1 : rot -114:sc= -0.855 USER MOD Single : A 18 THR OG1 : rot -87:sc= 1.23 USER MOD Single : A 21 MET CE :methyl 180:sc= -7.47! (180deg=-7.47!) USER MOD Single : A 22 MET CE :methyl -143:sc= -2.45 (180deg=-4.71!) USER MOD Single : A 24 SER OG : rot 180:sc= -0.33 USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.776 USER MOD Single : A 42 SER OG : rot -61:sc= 1.16 USER MOD Single : A 43 MET CE :methyl -131:sc= -2.26! (180deg=-4.14!) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= -2.64 K(o=-2.6,f=-14!) USER MOD Single : A 53 THR OG1 : rot 91:sc= 1.18 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0109 USER MOD Single : A 56 MET CE :methyl 153:sc= -0.103 (180deg=-0.162) USER MOD Single : A 59 MET CE :methyl 165:sc= -2.2 (180deg=-2.52!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= -1.89 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -15.114 -9.444 -3.260 1.00 0.00 N ATOM 2 CA ASN A 1 -14.837 -10.382 -4.385 1.00 0.00 C ATOM 3 C ASN A 1 -13.343 -10.380 -4.692 1.00 0.00 C ATOM 4 O ASN A 1 -12.672 -11.406 -4.589 1.00 0.00 O ATOM 5 CB ASN A 1 -15.613 -9.936 -5.625 1.00 0.00 C ATOM 6 CG ASN A 1 -17.106 -10.134 -5.391 1.00 0.00 C ATOM 7 OD1 ASN A 1 -17.865 -9.166 -5.326 1.00 0.00 O ATOM 8 ND2 ASN A 1 -17.579 -11.342 -5.258 1.00 0.00 N ATOM 0 H1 ASN A 1 -16.100 -9.556 -2.949 1.00 0.00 H new ATOM 0 H2 ASN A 1 -14.475 -9.655 -2.467 1.00 0.00 H new ATOM 0 H3 ASN A 1 -14.961 -8.466 -3.578 1.00 0.00 H new ATOM 0 HA ASN A 1 -15.149 -11.388 -4.104 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -15.404 -8.888 -5.840 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -15.291 -10.510 -6.494 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -18.577 -11.485 -5.100 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -16.951 -12.144 -5.312 1.00 0.00 H new ATOM 15 N GLN A 2 -12.831 -9.213 -5.071 1.00 0.00 N ATOM 16 CA GLN A 2 -11.413 -9.082 -5.394 1.00 0.00 C ATOM 17 C GLN A 2 -10.663 -8.422 -4.241 1.00 0.00 C ATOM 18 O GLN A 2 -11.095 -7.404 -3.701 1.00 0.00 O ATOM 19 CB GLN A 2 -11.227 -8.238 -6.656 1.00 0.00 C ATOM 20 CG GLN A 2 -9.992 -8.723 -7.418 1.00 0.00 C ATOM 21 CD GLN A 2 -10.210 -8.535 -8.915 1.00 0.00 C ATOM 22 OE1 GLN A 2 -10.539 -7.439 -9.369 1.00 0.00 O ATOM 23 NE2 GLN A 2 -10.046 -9.550 -9.718 1.00 0.00 N ATOM 0 H GLN A 2 -13.370 -8.352 -5.162 1.00 0.00 H new ATOM 0 HA GLN A 2 -11.013 -10.082 -5.564 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.111 -8.313 -7.290 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -11.114 -7.187 -6.390 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.112 -8.167 -7.096 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -9.805 -9.774 -7.196 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -9.773 -10.458 -9.343 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -10.190 -9.435 -10.721 1.00 0.00 H new ATOM 32 N ALA A 3 -9.531 -9.014 -3.872 1.00 0.00 N ATOM 33 CA ALA A 3 -8.722 -8.478 -2.780 1.00 0.00 C ATOM 34 C ALA A 3 -7.654 -7.535 -3.323 1.00 0.00 C ATOM 35 O ALA A 3 -6.733 -7.954 -4.026 1.00 0.00 O ATOM 36 CB ALA A 3 -8.042 -9.612 -2.012 1.00 0.00 C ATOM 0 H ALA A 3 -9.155 -9.856 -4.307 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.383 -7.930 -2.108 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.443 -9.195 -1.202 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.800 -10.277 -1.598 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.397 -10.174 -2.688 1.00 0.00 H new ATOM 42 N SER A 4 -7.786 -6.255 -2.988 1.00 0.00 N ATOM 43 CA SER A 4 -6.826 -5.253 -3.446 1.00 0.00 C ATOM 44 C SER A 4 -5.845 -4.910 -2.330 1.00 0.00 C ATOM 45 O SER A 4 -5.845 -5.534 -1.269 1.00 0.00 O ATOM 46 CB SER A 4 -7.550 -3.980 -3.883 1.00 0.00 C ATOM 47 OG SER A 4 -8.557 -4.313 -4.830 1.00 0.00 O ATOM 0 H SER A 4 -8.540 -5.888 -2.407 1.00 0.00 H new ATOM 0 HA SER A 4 -6.282 -5.669 -4.294 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.996 -3.487 -3.019 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.841 -3.277 -4.321 1.00 0.00 H new ATOM 0 HG SER A 4 -9.024 -3.499 -5.111 1.00 0.00 H new ATOM 53 N VAL A 5 -5.006 -3.909 -2.582 1.00 0.00 N ATOM 54 CA VAL A 5 -4.020 -3.487 -1.590 1.00 0.00 C ATOM 55 C VAL A 5 -4.534 -2.279 -0.812 1.00 0.00 C ATOM 56 O VAL A 5 -5.260 -1.442 -1.347 1.00 0.00 O ATOM 57 CB VAL A 5 -2.696 -3.119 -2.266 1.00 0.00 C ATOM 58 CG1 VAL A 5 -1.626 -2.883 -1.200 1.00 0.00 C ATOM 59 CG2 VAL A 5 -2.253 -4.261 -3.184 1.00 0.00 C ATOM 0 H VAL A 5 -4.988 -3.380 -3.454 1.00 0.00 H new ATOM 0 HA VAL A 5 -3.855 -4.319 -0.906 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.832 -2.211 -2.854 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.684 -2.621 -1.682 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -1.938 -2.069 -0.546 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.492 -3.791 -0.611 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.311 -3.997 -3.664 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.119 -5.169 -2.596 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.013 -4.431 -3.946 1.00 0.00 H new ATOM 69 N VAL A 6 -4.148 -2.201 0.458 1.00 0.00 N ATOM 70 CA VAL A 6 -4.573 -1.092 1.307 1.00 0.00 C ATOM 71 C VAL A 6 -3.436 -0.674 2.239 1.00 0.00 C ATOM 72 O VAL A 6 -2.594 -1.486 2.620 1.00 0.00 O ATOM 73 CB VAL A 6 -5.791 -1.496 2.145 1.00 0.00 C ATOM 74 CG1 VAL A 6 -6.287 -0.297 2.958 1.00 0.00 C ATOM 75 CG2 VAL A 6 -6.911 -1.969 1.216 1.00 0.00 C ATOM 0 H VAL A 6 -3.548 -2.885 0.919 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.842 -0.254 0.664 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.506 -2.300 2.824 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.153 -0.592 3.551 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.493 0.046 3.621 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.569 0.510 2.281 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.779 -2.257 1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.187 -1.161 0.538 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.566 -2.826 0.638 1.00 0.00 H new ATOM 85 N ALA A 7 -3.428 0.606 2.599 1.00 0.00 N ATOM 86 CA ALA A 7 -2.396 1.131 3.489 1.00 0.00 C ATOM 87 C ALA A 7 -2.690 0.736 4.932 1.00 0.00 C ATOM 88 O ALA A 7 -3.686 1.163 5.517 1.00 0.00 O ATOM 89 CB ALA A 7 -2.332 2.656 3.390 1.00 0.00 C ATOM 0 H ALA A 7 -4.117 1.293 2.292 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.438 0.708 3.185 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.558 3.032 4.059 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.097 2.945 2.365 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.295 3.080 3.675 1.00 0.00 H new ATOM 95 N ASN A 8 -1.814 -0.087 5.498 1.00 0.00 N ATOM 96 CA ASN A 8 -1.986 -0.541 6.875 1.00 0.00 C ATOM 97 C ASN A 8 -1.774 0.609 7.859 1.00 0.00 C ATOM 98 O ASN A 8 -2.324 0.607 8.961 1.00 0.00 O ATOM 99 CB ASN A 8 -0.995 -1.660 7.198 1.00 0.00 C ATOM 100 CG ASN A 8 -1.498 -2.454 8.398 1.00 0.00 C ATOM 101 OD1 ASN A 8 -2.006 -1.881 9.362 1.00 0.00 O ATOM 102 ND2 ASN A 8 -1.386 -3.755 8.397 1.00 0.00 N ATOM 0 H ASN A 8 -0.984 -0.451 5.030 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.005 -0.915 6.974 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.879 -2.317 6.336 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.013 -1.239 7.413 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.719 -4.296 9.195 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.965 -4.230 7.598 1.00 0.00 H new ATOM 109 N GLN A 9 -0.971 1.590 7.455 1.00 0.00 N ATOM 110 CA GLN A 9 -0.697 2.735 8.319 1.00 0.00 C ATOM 111 C GLN A 9 -0.435 3.987 7.487 1.00 0.00 C ATOM 112 O GLN A 9 -0.504 3.961 6.258 1.00 0.00 O ATOM 113 CB GLN A 9 0.521 2.460 9.203 1.00 0.00 C ATOM 114 CG GLN A 9 1.708 2.057 8.326 1.00 0.00 C ATOM 115 CD GLN A 9 2.918 1.770 9.207 1.00 0.00 C ATOM 116 OE1 GLN A 9 2.944 0.775 9.932 1.00 0.00 O ATOM 117 NE2 GLN A 9 3.932 2.591 9.189 1.00 0.00 N ATOM 0 H GLN A 9 -0.505 1.616 6.548 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.573 2.896 8.947 1.00 0.00 H new ATOM 0 HB2 GLN A 9 0.770 3.348 9.784 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.295 1.666 9.915 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.456 1.175 7.738 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.940 2.855 7.621 1.00 0.00 H new ATOM 0 HE21 GLN A 9 3.910 3.415 8.588 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.746 2.409 9.776 1.00 0.00 H new ATOM 126 N LEU A 10 -0.137 5.086 8.176 1.00 0.00 N ATOM 127 CA LEU A 10 0.131 6.352 7.500 1.00 0.00 C ATOM 128 C LEU A 10 1.472 6.303 6.774 1.00 0.00 C ATOM 129 O LEU A 10 2.531 6.423 7.388 1.00 0.00 O ATOM 130 CB LEU A 10 0.153 7.501 8.510 1.00 0.00 C ATOM 131 CG LEU A 10 0.216 8.837 7.767 1.00 0.00 C ATOM 132 CD1 LEU A 10 -1.085 9.055 6.994 1.00 0.00 C ATOM 133 CD2 LEU A 10 0.405 9.972 8.777 1.00 0.00 C ATOM 0 H LEU A 10 -0.075 5.126 9.193 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.665 6.518 6.774 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.738 7.464 9.137 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.013 7.400 9.172 1.00 0.00 H new ATOM 0 HG LEU A 10 1.054 8.825 7.070 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.039 10.007 6.465 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.221 8.247 6.275 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.924 9.067 7.690 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.450 10.925 8.249 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.433 9.982 9.474 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.333 9.818 9.328 1.00 0.00 H new ATOM 145 N ILE A 11 1.411 6.131 5.457 1.00 0.00 N ATOM 146 CA ILE A 11 2.624 6.074 4.649 1.00 0.00 C ATOM 147 C ILE A 11 3.007 7.486 4.174 1.00 0.00 C ATOM 148 O ILE A 11 2.174 8.188 3.601 1.00 0.00 O ATOM 149 CB ILE A 11 2.403 5.176 3.426 1.00 0.00 C ATOM 150 CG1 ILE A 11 1.919 3.798 3.887 1.00 0.00 C ATOM 151 CG2 ILE A 11 3.715 5.018 2.654 1.00 0.00 C ATOM 152 CD1 ILE A 11 1.155 3.117 2.749 1.00 0.00 C ATOM 0 H ILE A 11 0.543 6.030 4.931 1.00 0.00 H new ATOM 0 HA ILE A 11 3.428 5.663 5.260 1.00 0.00 H new ATOM 0 HB ILE A 11 1.655 5.632 2.777 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.768 3.184 4.187 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.275 3.901 4.761 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.552 4.379 1.786 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.063 5.997 2.324 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.466 4.566 3.302 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.811 2.136 3.078 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.297 3.728 2.470 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.813 3.001 1.888 1.00 0.00 H new ATOM 164 N PRO A 12 4.258 7.933 4.402 1.00 0.00 N ATOM 165 CA PRO A 12 4.688 9.277 3.977 1.00 0.00 C ATOM 166 C PRO A 12 5.109 9.326 2.510 1.00 0.00 C ATOM 167 O PRO A 12 5.584 8.337 1.952 1.00 0.00 O ATOM 168 CB PRO A 12 5.879 9.540 4.890 1.00 0.00 C ATOM 169 CG PRO A 12 6.418 8.183 5.326 1.00 0.00 C ATOM 170 CD PRO A 12 5.314 7.149 5.086 1.00 0.00 C ATOM 0 HA PRO A 12 3.889 10.015 4.053 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.647 10.109 4.367 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.578 10.131 5.755 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.313 7.926 4.759 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.702 8.203 6.378 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.665 6.322 4.469 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.955 6.719 6.021 1.00 0.00 H new ATOM 178 N ILE A 13 4.931 10.492 1.895 1.00 0.00 N ATOM 179 CA ILE A 13 5.295 10.668 0.492 1.00 0.00 C ATOM 180 C ILE A 13 6.814 10.590 0.323 1.00 0.00 C ATOM 181 O ILE A 13 7.573 10.891 1.244 1.00 0.00 O ATOM 182 CB ILE A 13 4.775 12.018 -0.029 1.00 0.00 C ATOM 183 CG1 ILE A 13 5.076 12.134 -1.528 1.00 0.00 C ATOM 184 CG2 ILE A 13 5.446 13.171 0.730 1.00 0.00 C ATOM 185 CD1 ILE A 13 4.490 13.438 -2.077 1.00 0.00 C ATOM 0 H ILE A 13 4.541 11.322 2.341 1.00 0.00 H new ATOM 0 HA ILE A 13 4.836 9.867 -0.088 1.00 0.00 H new ATOM 0 HB ILE A 13 3.698 12.075 0.131 1.00 0.00 H new ATOM 0 HG12 ILE A 13 6.153 12.110 -1.695 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.652 11.282 -2.060 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.070 14.122 0.353 1.00 0.00 H new ATOM 0 HG22 ILE A 13 5.220 13.087 1.793 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.525 13.124 0.584 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.707 13.514 -3.142 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.411 13.444 -1.925 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.934 14.285 -1.554 1.00 0.00 H new ATOM 197 N ASN A 14 7.245 10.182 -0.869 1.00 0.00 N ATOM 198 CA ASN A 14 8.674 10.065 -1.159 1.00 0.00 C ATOM 199 C ASN A 14 9.333 9.067 -0.209 1.00 0.00 C ATOM 200 O ASN A 14 10.483 9.236 0.194 1.00 0.00 O ATOM 201 CB ASN A 14 9.362 11.424 -1.015 1.00 0.00 C ATOM 202 CG ASN A 14 9.197 12.218 -2.305 1.00 0.00 C ATOM 203 OD1 ASN A 14 9.713 11.829 -3.353 1.00 0.00 O ATOM 204 ND2 ASN A 14 8.499 13.320 -2.293 1.00 0.00 N ATOM 0 H ASN A 14 6.632 9.929 -1.644 1.00 0.00 H new ATOM 0 HA ASN A 14 8.781 9.712 -2.185 1.00 0.00 H new ATOM 0 HB2 ASN A 14 8.931 11.975 -0.179 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.420 11.286 -0.794 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.381 13.858 -3.151 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.071 13.643 -1.425 1.00 0.00 H new ATOM 211 N THR A 15 8.586 8.023 0.141 1.00 0.00 N ATOM 212 CA THR A 15 9.102 6.998 1.045 1.00 0.00 C ATOM 213 C THR A 15 8.882 5.609 0.455 1.00 0.00 C ATOM 214 O THR A 15 7.909 5.370 -0.260 1.00 0.00 O ATOM 215 CB THR A 15 8.403 7.080 2.404 1.00 0.00 C ATOM 216 OG1 THR A 15 8.430 8.424 2.866 1.00 0.00 O ATOM 217 CG2 THR A 15 9.125 6.180 3.407 1.00 0.00 C ATOM 0 H THR A 15 7.632 7.865 -0.183 1.00 0.00 H new ATOM 0 HA THR A 15 10.170 7.172 1.177 1.00 0.00 H new ATOM 0 HB THR A 15 7.369 6.749 2.302 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.986 8.482 3.671 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.626 6.240 4.374 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.105 5.150 3.051 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.159 6.508 3.512 1.00 0.00 H new ATOM 225 N ALA A 16 9.797 4.697 0.766 1.00 0.00 N ATOM 226 CA ALA A 16 9.696 3.330 0.263 1.00 0.00 C ATOM 227 C ALA A 16 8.651 2.549 1.053 1.00 0.00 C ATOM 228 O ALA A 16 8.588 2.634 2.279 1.00 0.00 O ATOM 229 CB ALA A 16 11.045 2.617 0.381 1.00 0.00 C ATOM 0 H ALA A 16 10.609 4.875 1.357 1.00 0.00 H new ATOM 0 HA ALA A 16 9.400 3.377 -0.785 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.953 1.599 0.002 1.00 0.00 H new ATOM 0 HB2 ALA A 16 11.793 3.155 -0.201 1.00 0.00 H new ATOM 0 HB3 ALA A 16 11.351 2.588 1.427 1.00 0.00 H new ATOM 235 N LEU A 17 7.829 1.788 0.335 1.00 0.00 N ATOM 236 CA LEU A 17 6.785 0.995 0.977 1.00 0.00 C ATOM 237 C LEU A 17 7.390 -0.221 1.672 1.00 0.00 C ATOM 238 O LEU A 17 8.569 -0.529 1.501 1.00 0.00 O ATOM 239 CB LEU A 17 5.760 0.520 -0.055 1.00 0.00 C ATOM 240 CG LEU A 17 5.115 1.731 -0.730 1.00 0.00 C ATOM 241 CD1 LEU A 17 4.206 1.259 -1.866 1.00 0.00 C ATOM 242 CD2 LEU A 17 4.287 2.505 0.298 1.00 0.00 C ATOM 0 H LEU A 17 7.864 1.704 -0.681 1.00 0.00 H new ATOM 0 HA LEU A 17 6.290 1.627 1.715 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.245 -0.110 -0.801 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.997 -0.089 0.429 1.00 0.00 H new ATOM 0 HG LEU A 17 5.893 2.379 -1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.746 2.122 -2.347 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.795 0.707 -2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.428 0.611 -1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.826 3.369 -0.182 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.509 1.856 0.701 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.935 2.842 1.107 1.00 0.00 H new ATOM 254 N THR A 18 6.566 -0.909 2.458 1.00 0.00 N ATOM 255 CA THR A 18 7.027 -2.094 3.178 1.00 0.00 C ATOM 256 C THR A 18 5.876 -3.075 3.377 1.00 0.00 C ATOM 257 O THR A 18 4.712 -2.742 3.153 1.00 0.00 O ATOM 258 CB THR A 18 7.592 -1.705 4.546 1.00 0.00 C ATOM 259 OG1 THR A 18 6.539 -1.230 5.373 1.00 0.00 O ATOM 260 CG2 THR A 18 8.645 -0.609 4.374 1.00 0.00 C ATOM 0 H THR A 18 5.586 -0.671 2.612 1.00 0.00 H new ATOM 0 HA THR A 18 7.810 -2.565 2.584 1.00 0.00 H new ATOM 0 HB THR A 18 8.054 -2.577 5.010 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.416 -0.269 5.227 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.046 -0.333 5.349 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.452 -0.976 3.740 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.188 0.265 3.910 1.00 0.00 H new ATOM 268 N LEU A 19 6.215 -4.288 3.803 1.00 0.00 N ATOM 269 CA LEU A 19 5.202 -5.313 4.035 1.00 0.00 C ATOM 270 C LEU A 19 4.237 -4.866 5.129 1.00 0.00 C ATOM 271 O LEU A 19 3.049 -5.185 5.100 1.00 0.00 O ATOM 272 CB LEU A 19 5.856 -6.630 4.456 1.00 0.00 C ATOM 273 CG LEU A 19 6.214 -7.443 3.211 1.00 0.00 C ATOM 274 CD1 LEU A 19 7.443 -6.831 2.537 1.00 0.00 C ATOM 275 CD2 LEU A 19 6.522 -8.886 3.616 1.00 0.00 C ATOM 0 H LEU A 19 7.173 -4.584 3.993 1.00 0.00 H new ATOM 0 HA LEU A 19 4.656 -5.463 3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.752 -6.432 5.044 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.177 -7.198 5.092 1.00 0.00 H new ATOM 0 HG LEU A 19 5.374 -7.431 2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.698 -7.411 1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.225 -5.803 2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.283 -6.843 3.232 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.777 -9.466 2.729 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.361 -8.898 4.311 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.647 -9.324 4.096 1.00 0.00 H new ATOM 287 N VAL A 20 4.766 -4.116 6.093 1.00 0.00 N ATOM 288 CA VAL A 20 3.948 -3.620 7.196 1.00 0.00 C ATOM 289 C VAL A 20 2.986 -2.539 6.703 1.00 0.00 C ATOM 290 O VAL A 20 1.905 -2.352 7.262 1.00 0.00 O ATOM 291 CB VAL A 20 4.832 -3.039 8.303 1.00 0.00 C ATOM 292 CG1 VAL A 20 3.973 -2.711 9.526 1.00 0.00 C ATOM 293 CG2 VAL A 20 5.901 -4.062 8.695 1.00 0.00 C ATOM 0 H VAL A 20 5.747 -3.841 6.133 1.00 0.00 H new ATOM 0 HA VAL A 20 3.377 -4.459 7.595 1.00 0.00 H new ATOM 0 HB VAL A 20 5.312 -2.130 7.940 1.00 0.00 H new ATOM 0 HG11 VAL A 20 4.604 -2.298 10.313 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.211 -1.982 9.251 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.491 -3.620 9.887 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.530 -3.647 9.483 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.420 -4.971 9.055 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.516 -4.297 7.826 1.00 0.00 H new ATOM 303 N MET A 21 3.393 -1.828 5.652 1.00 0.00 N ATOM 304 CA MET A 21 2.560 -0.766 5.092 1.00 0.00 C ATOM 305 C MET A 21 1.714 -1.280 3.925 1.00 0.00 C ATOM 306 O MET A 21 1.297 -0.509 3.061 1.00 0.00 O ATOM 307 CB MET A 21 3.438 0.384 4.596 1.00 0.00 C ATOM 308 CG MET A 21 4.149 1.024 5.789 1.00 0.00 C ATOM 309 SD MET A 21 5.792 1.600 5.287 1.00 0.00 S ATOM 310 CE MET A 21 5.246 2.904 4.159 1.00 0.00 C ATOM 0 H MET A 21 4.284 -1.966 5.176 1.00 0.00 H new ATOM 0 HA MET A 21 1.896 -0.417 5.883 1.00 0.00 H new ATOM 0 HB2 MET A 21 4.169 0.015 3.877 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.829 1.126 4.080 1.00 0.00 H new ATOM 0 HG2 MET A 21 3.561 1.859 6.169 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.239 0.302 6.601 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.116 3.400 3.728 1.00 0.00 H new ATOM 0 HE2 MET A 21 4.645 2.467 3.361 1.00 0.00 H new ATOM 0 HE3 MET A 21 4.648 3.632 4.707 1.00 0.00 H new ATOM 320 N MET A 22 1.457 -2.589 3.907 1.00 0.00 N ATOM 321 CA MET A 22 0.654 -3.182 2.842 1.00 0.00 C ATOM 322 C MET A 22 -0.096 -4.404 3.365 1.00 0.00 C ATOM 323 O MET A 22 0.479 -5.265 4.030 1.00 0.00 O ATOM 324 CB MET A 22 1.537 -3.603 1.666 1.00 0.00 C ATOM 325 CG MET A 22 2.074 -2.355 0.960 1.00 0.00 C ATOM 326 SD MET A 22 2.314 -2.708 -0.800 1.00 0.00 S ATOM 327 CE MET A 22 3.410 -4.135 -0.606 1.00 0.00 C ATOM 0 H MET A 22 1.789 -3.250 4.609 1.00 0.00 H new ATOM 0 HA MET A 22 -0.059 -2.431 2.502 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.364 -4.218 2.020 1.00 0.00 H new ATOM 0 HB3 MET A 22 0.964 -4.212 0.966 1.00 0.00 H new ATOM 0 HG2 MET A 22 1.376 -1.527 1.083 1.00 0.00 H new ATOM 0 HG3 MET A 22 3.017 -2.047 1.411 1.00 0.00 H new ATOM 0 HE1 MET A 22 4.166 -4.123 -1.391 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.898 -4.090 0.368 1.00 0.00 H new ATOM 0 HE3 MET A 22 2.828 -5.054 -0.678 1.00 0.00 H new ATOM 337 N ARG A 23 -1.387 -4.465 3.058 1.00 0.00 N ATOM 338 CA ARG A 23 -2.214 -5.584 3.505 1.00 0.00 C ATOM 339 C ARG A 23 -3.243 -5.946 2.440 1.00 0.00 C ATOM 340 O ARG A 23 -3.398 -5.245 1.440 1.00 0.00 O ATOM 341 CB ARG A 23 -2.946 -5.223 4.800 1.00 0.00 C ATOM 342 CG ARG A 23 -3.707 -3.910 4.606 1.00 0.00 C ATOM 343 CD ARG A 23 -4.558 -3.623 5.844 1.00 0.00 C ATOM 344 NE ARG A 23 -4.937 -2.212 5.891 1.00 0.00 N ATOM 345 CZ ARG A 23 -6.086 -1.829 6.440 1.00 0.00 C ATOM 346 NH1 ARG A 23 -7.216 -2.127 5.861 1.00 0.00 N ATOM 347 NH2 ARG A 23 -6.082 -1.156 7.557 1.00 0.00 N ATOM 0 H ARG A 23 -1.881 -3.762 2.508 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.559 -6.437 3.682 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.638 -6.020 5.074 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.233 -5.125 5.618 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.006 -3.093 4.437 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.342 -3.973 3.722 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.453 -4.245 5.829 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.002 -3.886 6.744 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.310 -1.510 5.497 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.218 -2.654 4.987 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.098 -1.833 6.282 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.198 -0.924 8.009 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.963 -0.862 7.978 1.00 0.00 H new ATOM 361 N SER A 24 -3.949 -7.050 2.670 1.00 0.00 N ATOM 362 CA SER A 24 -4.968 -7.502 1.728 1.00 0.00 C ATOM 363 C SER A 24 -6.361 -7.220 2.281 1.00 0.00 C ATOM 364 O SER A 24 -6.696 -7.622 3.396 1.00 0.00 O ATOM 365 CB SER A 24 -4.830 -9.002 1.466 1.00 0.00 C ATOM 366 OG SER A 24 -5.691 -9.373 0.397 1.00 0.00 O ATOM 0 H SER A 24 -3.836 -7.643 3.492 1.00 0.00 H new ATOM 0 HA SER A 24 -4.828 -6.959 0.793 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.797 -9.246 1.218 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.083 -9.565 2.364 1.00 0.00 H new ATOM 0 HG SER A 24 -5.604 -10.334 0.225 1.00 0.00 H new ATOM 372 N GLU A 25 -7.169 -6.524 1.488 1.00 0.00 N ATOM 373 CA GLU A 25 -8.528 -6.189 1.906 1.00 0.00 C ATOM 374 C GLU A 25 -9.380 -5.813 0.699 1.00 0.00 C ATOM 375 O GLU A 25 -8.890 -5.229 -0.268 1.00 0.00 O ATOM 376 CB GLU A 25 -8.511 -5.016 2.888 1.00 0.00 C ATOM 377 CG GLU A 25 -9.882 -4.886 3.554 1.00 0.00 C ATOM 378 CD GLU A 25 -9.799 -3.882 4.700 1.00 0.00 C ATOM 379 OE1 GLU A 25 -9.823 -2.694 4.424 1.00 0.00 O ATOM 380 OE2 GLU A 25 -9.715 -4.317 5.836 1.00 0.00 O ATOM 0 H GLU A 25 -6.911 -6.183 0.562 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.956 -7.065 2.393 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.741 -5.172 3.644 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.261 -4.093 2.364 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.623 -4.560 2.824 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -10.209 -5.856 3.929 1.00 0.00 H new ATOM 387 N VAL A 26 -10.664 -6.155 0.766 1.00 0.00 N ATOM 388 CA VAL A 26 -11.583 -5.849 -0.328 1.00 0.00 C ATOM 389 C VAL A 26 -12.004 -4.383 -0.273 1.00 0.00 C ATOM 390 O VAL A 26 -12.493 -3.902 0.749 1.00 0.00 O ATOM 391 CB VAL A 26 -12.833 -6.731 -0.244 1.00 0.00 C ATOM 392 CG1 VAL A 26 -13.680 -6.540 -1.503 1.00 0.00 C ATOM 393 CG2 VAL A 26 -12.416 -8.201 -0.132 1.00 0.00 C ATOM 0 H VAL A 26 -11.089 -6.639 1.557 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.065 -6.045 -1.267 1.00 0.00 H new ATOM 0 HB VAL A 26 -13.415 -6.449 0.633 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -14.569 -7.168 -1.442 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -13.979 -5.495 -1.585 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -13.097 -6.821 -2.380 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -13.306 -8.828 -0.072 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.833 -8.482 -1.009 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.813 -8.341 0.765 1.00 0.00 H new ATOM 403 N VAL A 27 -11.807 -3.681 -1.385 1.00 0.00 N ATOM 404 CA VAL A 27 -12.169 -2.268 -1.455 1.00 0.00 C ATOM 405 C VAL A 27 -12.465 -1.864 -2.895 1.00 0.00 C ATOM 406 O VAL A 27 -12.185 -2.608 -3.836 1.00 0.00 O ATOM 407 CB VAL A 27 -11.033 -1.397 -0.915 1.00 0.00 C ATOM 408 CG1 VAL A 27 -10.849 -1.665 0.580 1.00 0.00 C ATOM 409 CG2 VAL A 27 -9.736 -1.735 -1.655 1.00 0.00 C ATOM 0 H VAL A 27 -11.403 -4.061 -2.241 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.061 -2.119 -0.846 1.00 0.00 H new ATOM 0 HB VAL A 27 -11.278 -0.346 -1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.040 -1.044 0.964 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -11.772 -1.426 1.109 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -10.604 -2.716 0.734 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.926 -1.115 -1.271 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -9.493 -2.786 -1.501 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.865 -1.545 -2.721 1.00 0.00 H new ATOM 419 N THR A 28 -13.035 -0.672 -3.058 1.00 0.00 N ATOM 420 CA THR A 28 -13.367 -0.172 -4.390 1.00 0.00 C ATOM 421 C THR A 28 -12.712 1.196 -4.621 1.00 0.00 C ATOM 422 O THR A 28 -12.575 1.984 -3.686 1.00 0.00 O ATOM 423 CB THR A 28 -14.886 -0.034 -4.549 1.00 0.00 C ATOM 424 OG1 THR A 28 -15.175 0.618 -5.777 1.00 0.00 O ATOM 425 CG2 THR A 28 -15.456 0.785 -3.389 1.00 0.00 C ATOM 0 H THR A 28 -13.274 -0.040 -2.294 1.00 0.00 H new ATOM 0 HA THR A 28 -12.992 -0.885 -5.124 1.00 0.00 H new ATOM 0 HB THR A 28 -15.340 -1.025 -4.546 1.00 0.00 H new ATOM 0 HG1 THR A 28 -16.146 0.705 -5.881 1.00 0.00 H new ATOM 0 HG21 THR A 28 -16.535 0.880 -3.507 1.00 0.00 H new ATOM 0 HG22 THR A 28 -15.237 0.283 -2.447 1.00 0.00 H new ATOM 0 HG23 THR A 28 -15.003 1.776 -3.386 1.00 0.00 H new ATOM 433 N PRO A 29 -12.296 1.502 -5.864 1.00 0.00 N ATOM 434 CA PRO A 29 -12.431 0.600 -7.032 1.00 0.00 C ATOM 435 C PRO A 29 -11.328 -0.454 -7.092 1.00 0.00 C ATOM 436 O PRO A 29 -10.344 -0.388 -6.356 1.00 0.00 O ATOM 437 CB PRO A 29 -12.320 1.567 -8.202 1.00 0.00 C ATOM 438 CG PRO A 29 -11.559 2.789 -7.700 1.00 0.00 C ATOM 439 CD PRO A 29 -11.654 2.795 -6.171 1.00 0.00 C ATOM 0 HA PRO A 29 -13.355 0.023 -7.011 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -11.796 1.103 -9.037 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -13.309 1.850 -8.563 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -10.518 2.750 -8.019 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -11.985 3.703 -8.114 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -10.671 2.876 -5.707 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -12.247 3.634 -5.808 1.00 0.00 H new ATOM 447 N VAL A 30 -11.508 -1.429 -7.979 1.00 0.00 N ATOM 448 CA VAL A 30 -10.526 -2.500 -8.133 1.00 0.00 C ATOM 449 C VAL A 30 -9.182 -1.930 -8.575 1.00 0.00 C ATOM 450 O VAL A 30 -8.968 -1.647 -9.754 1.00 0.00 O ATOM 451 CB VAL A 30 -10.999 -3.521 -9.172 1.00 0.00 C ATOM 452 CG1 VAL A 30 -10.065 -4.732 -9.161 1.00 0.00 C ATOM 453 CG2 VAL A 30 -12.421 -3.976 -8.834 1.00 0.00 C ATOM 0 H VAL A 30 -12.316 -1.500 -8.597 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.414 -2.993 -7.167 1.00 0.00 H new ATOM 0 HB VAL A 30 -10.989 -3.061 -10.160 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -10.402 -5.458 -9.901 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -9.051 -4.412 -9.403 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -10.075 -5.190 -8.172 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -12.756 -4.702 -9.574 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.431 -4.435 -7.845 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -13.090 -3.115 -8.842 1.00 0.00 H new ATOM 463 N GLY A 31 -8.278 -1.765 -7.614 1.00 0.00 N ATOM 464 CA GLY A 31 -6.952 -1.228 -7.911 1.00 0.00 C ATOM 465 C GLY A 31 -5.953 -2.357 -8.139 1.00 0.00 C ATOM 466 O GLY A 31 -6.181 -3.254 -8.950 1.00 0.00 O ATOM 0 H GLY A 31 -8.436 -1.992 -6.632 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.001 -0.594 -8.796 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.616 -0.599 -7.087 1.00 0.00 H new ATOM 470 N ILE A 32 -4.841 -2.302 -7.410 1.00 0.00 N ATOM 471 CA ILE A 32 -3.809 -3.327 -7.537 1.00 0.00 C ATOM 472 C ILE A 32 -4.227 -4.593 -6.774 1.00 0.00 C ATOM 473 O ILE A 32 -4.775 -4.500 -5.677 1.00 0.00 O ATOM 474 CB ILE A 32 -2.479 -2.815 -6.975 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.130 -1.477 -7.635 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.373 -3.830 -7.269 1.00 0.00 C ATOM 477 CD1 ILE A 32 -0.950 -0.831 -6.903 1.00 0.00 C ATOM 0 H ILE A 32 -4.633 -1.568 -6.733 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.686 -3.563 -8.594 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.569 -2.679 -5.897 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.878 -1.633 -8.684 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.994 -0.812 -7.610 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.428 -3.464 -6.869 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.620 -4.783 -6.802 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.282 -3.967 -8.347 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.705 0.120 -7.376 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.218 -0.660 -5.860 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.085 -1.493 -6.951 1.00 0.00 H new ATOM 489 N PRO A 33 -3.982 -5.793 -7.335 1.00 0.00 N ATOM 490 CA PRO A 33 -4.359 -7.052 -6.666 1.00 0.00 C ATOM 491 C PRO A 33 -3.336 -7.501 -5.625 1.00 0.00 C ATOM 492 O PRO A 33 -2.198 -7.029 -5.604 1.00 0.00 O ATOM 493 CB PRO A 33 -4.410 -8.035 -7.829 1.00 0.00 C ATOM 494 CG PRO A 33 -3.517 -7.475 -8.931 1.00 0.00 C ATOM 495 CD PRO A 33 -3.325 -5.981 -8.651 1.00 0.00 C ATOM 0 HA PRO A 33 -5.291 -6.963 -6.107 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -4.063 -9.020 -7.516 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -5.433 -8.156 -8.186 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.556 -7.989 -8.945 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.974 -7.627 -9.909 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.270 -5.711 -8.616 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.786 -5.365 -9.423 1.00 0.00 H new ATOM 503 N ALA A 34 -3.759 -8.422 -4.762 1.00 0.00 N ATOM 504 CA ALA A 34 -2.880 -8.940 -3.715 1.00 0.00 C ATOM 505 C ALA A 34 -1.733 -9.766 -4.307 1.00 0.00 C ATOM 506 O ALA A 34 -0.754 -10.062 -3.622 1.00 0.00 O ATOM 507 CB ALA A 34 -3.671 -9.817 -2.745 1.00 0.00 C ATOM 0 H ALA A 34 -4.697 -8.823 -4.766 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.462 -8.083 -3.187 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -3.004 -10.196 -1.971 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.463 -9.227 -2.285 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.110 -10.654 -3.287 1.00 0.00 H new ATOM 513 N GLU A 35 -1.857 -10.145 -5.579 1.00 0.00 N ATOM 514 CA GLU A 35 -0.816 -10.938 -6.227 1.00 0.00 C ATOM 515 C GLU A 35 0.467 -10.126 -6.434 1.00 0.00 C ATOM 516 O GLU A 35 1.507 -10.682 -6.790 1.00 0.00 O ATOM 517 CB GLU A 35 -1.304 -11.441 -7.587 1.00 0.00 C ATOM 518 CG GLU A 35 -2.554 -12.303 -7.395 1.00 0.00 C ATOM 519 CD GLU A 35 -3.151 -12.645 -8.756 1.00 0.00 C ATOM 520 OE1 GLU A 35 -3.208 -11.762 -9.595 1.00 0.00 O ATOM 521 OE2 GLU A 35 -3.541 -13.786 -8.939 1.00 0.00 O ATOM 0 H GLU A 35 -2.655 -9.919 -6.172 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.596 -11.780 -5.571 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.528 -10.597 -8.239 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.521 -12.021 -8.074 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.299 -13.217 -6.858 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -3.286 -11.770 -6.788 1.00 0.00 H new ATOM 528 N ASP A 36 0.397 -8.808 -6.223 1.00 0.00 N ATOM 529 CA ASP A 36 1.575 -7.963 -6.409 1.00 0.00 C ATOM 530 C ASP A 36 1.974 -7.270 -5.107 1.00 0.00 C ATOM 531 O ASP A 36 2.529 -6.172 -5.121 1.00 0.00 O ATOM 532 CB ASP A 36 1.304 -6.898 -7.474 1.00 0.00 C ATOM 533 CG ASP A 36 1.432 -7.522 -8.860 1.00 0.00 C ATOM 534 OD1 ASP A 36 0.621 -8.375 -9.180 1.00 0.00 O ATOM 535 OD2 ASP A 36 2.338 -7.136 -9.580 1.00 0.00 O ATOM 0 H ASP A 36 -0.445 -8.313 -5.929 1.00 0.00 H new ATOM 0 HA ASP A 36 2.392 -8.609 -6.730 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.305 -6.482 -7.342 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.010 -6.074 -7.368 1.00 0.00 H new ATOM 540 N ILE A 37 1.703 -7.928 -3.983 1.00 0.00 N ATOM 541 CA ILE A 37 2.058 -7.364 -2.683 1.00 0.00 C ATOM 542 C ILE A 37 3.587 -7.343 -2.495 1.00 0.00 C ATOM 543 O ILE A 37 4.138 -6.321 -2.087 1.00 0.00 O ATOM 544 CB ILE A 37 1.391 -8.154 -1.544 1.00 0.00 C ATOM 545 CG1 ILE A 37 -0.128 -8.051 -1.687 1.00 0.00 C ATOM 546 CG2 ILE A 37 1.799 -7.578 -0.181 1.00 0.00 C ATOM 547 CD1 ILE A 37 -0.789 -9.244 -0.994 1.00 0.00 C ATOM 0 H ILE A 37 1.246 -8.839 -3.944 1.00 0.00 H new ATOM 0 HA ILE A 37 1.692 -6.338 -2.651 1.00 0.00 H new ATOM 0 HB ILE A 37 1.711 -9.194 -1.603 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.483 -7.119 -1.247 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.404 -8.031 -2.741 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.318 -8.148 0.614 1.00 0.00 H new ATOM 0 HG22 ILE A 37 2.881 -7.641 -0.069 1.00 0.00 H new ATOM 0 HG23 ILE A 37 1.487 -6.535 -0.119 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -1.872 -9.170 -1.096 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.443 -10.170 -1.454 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -0.524 -9.244 0.063 1.00 0.00 H new ATOM 559 N PRO A 38 4.306 -8.449 -2.784 1.00 0.00 N ATOM 560 CA PRO A 38 5.773 -8.466 -2.621 1.00 0.00 C ATOM 561 C PRO A 38 6.496 -7.716 -3.740 1.00 0.00 C ATOM 562 O PRO A 38 7.616 -7.239 -3.562 1.00 0.00 O ATOM 563 CB PRO A 38 6.097 -9.954 -2.661 1.00 0.00 C ATOM 564 CG PRO A 38 4.959 -10.635 -3.405 1.00 0.00 C ATOM 565 CD PRO A 38 3.734 -9.724 -3.286 1.00 0.00 C ATOM 0 HA PRO A 38 6.097 -7.967 -1.708 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.047 -10.129 -3.166 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.193 -10.355 -1.652 1.00 0.00 H new ATOM 0 HG2 PRO A 38 5.222 -10.792 -4.451 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.752 -11.616 -2.978 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.236 -9.591 -4.247 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.994 -10.132 -2.597 1.00 0.00 H new ATOM 573 N ARG A 39 5.836 -7.612 -4.891 1.00 0.00 N ATOM 574 CA ARG A 39 6.418 -6.909 -6.031 1.00 0.00 C ATOM 575 C ARG A 39 6.410 -5.398 -5.797 1.00 0.00 C ATOM 576 O ARG A 39 7.224 -4.666 -6.360 1.00 0.00 O ATOM 577 CB ARG A 39 5.633 -7.219 -7.307 1.00 0.00 C ATOM 578 CG ARG A 39 6.543 -7.044 -8.525 1.00 0.00 C ATOM 579 CD ARG A 39 7.223 -8.374 -8.850 1.00 0.00 C ATOM 580 NE ARG A 39 7.758 -8.360 -10.208 1.00 0.00 N ATOM 581 CZ ARG A 39 7.486 -9.343 -11.062 1.00 0.00 C ATOM 582 NH1 ARG A 39 6.352 -9.353 -11.708 1.00 0.00 N ATOM 583 NH2 ARG A 39 8.354 -10.299 -11.253 1.00 0.00 N ATOM 0 H ARG A 39 4.908 -8.001 -5.058 1.00 0.00 H new ATOM 0 HA ARG A 39 7.447 -7.250 -6.143 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.249 -8.238 -7.271 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.771 -6.556 -7.386 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.961 -6.703 -9.381 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.293 -6.279 -8.324 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.027 -8.561 -8.139 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.508 -9.190 -8.744 1.00 0.00 H new ATOM 0 HE ARG A 39 8.350 -7.585 -10.507 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.673 -8.607 -11.558 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.145 -10.107 -12.363 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.240 -10.292 -10.748 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.146 -11.053 -11.908 1.00 0.00 H new ATOM 597 N LEU A 40 5.477 -4.936 -4.960 1.00 0.00 N ATOM 598 CA LEU A 40 5.371 -3.509 -4.663 1.00 0.00 C ATOM 599 C LEU A 40 6.099 -3.164 -3.366 1.00 0.00 C ATOM 600 O LEU A 40 5.743 -2.205 -2.679 1.00 0.00 O ATOM 601 CB LEU A 40 3.902 -3.106 -4.523 1.00 0.00 C ATOM 602 CG LEU A 40 3.336 -2.733 -5.896 1.00 0.00 C ATOM 603 CD1 LEU A 40 1.878 -3.186 -5.984 1.00 0.00 C ATOM 604 CD2 LEU A 40 3.409 -1.216 -6.084 1.00 0.00 C ATOM 0 H LEU A 40 4.793 -5.523 -4.482 1.00 0.00 H new ATOM 0 HA LEU A 40 5.831 -2.964 -5.488 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.329 -3.928 -4.094 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.810 -2.262 -3.839 1.00 0.00 H new ATOM 0 HG LEU A 40 3.919 -3.224 -6.675 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.473 -2.921 -6.961 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.824 -4.266 -5.849 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.296 -2.694 -5.205 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.006 -0.951 -7.061 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.826 -0.724 -5.305 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.447 -0.891 -6.019 1.00 0.00 H new ATOM 616 N VAL A 41 7.123 -3.945 -3.035 1.00 0.00 N ATOM 617 CA VAL A 41 7.888 -3.699 -1.817 1.00 0.00 C ATOM 618 C VAL A 41 9.005 -2.696 -2.093 1.00 0.00 C ATOM 619 O VAL A 41 9.699 -2.779 -3.105 1.00 0.00 O ATOM 620 CB VAL A 41 8.494 -5.002 -1.287 1.00 0.00 C ATOM 621 CG1 VAL A 41 9.172 -4.749 0.062 1.00 0.00 C ATOM 622 CG2 VAL A 41 7.382 -6.037 -1.105 1.00 0.00 C ATOM 0 H VAL A 41 7.439 -4.744 -3.585 1.00 0.00 H new ATOM 0 HA VAL A 41 7.211 -3.292 -1.066 1.00 0.00 H new ATOM 0 HB VAL A 41 9.233 -5.371 -1.998 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.601 -5.679 0.434 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.962 -4.009 -0.061 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.436 -4.378 0.775 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.808 -6.967 -0.728 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.647 -5.660 -0.394 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.897 -6.223 -2.064 1.00 0.00 H new ATOM 632 N SER A 42 9.165 -1.745 -1.176 1.00 0.00 N ATOM 633 CA SER A 42 10.198 -0.721 -1.318 1.00 0.00 C ATOM 634 C SER A 42 9.966 0.098 -2.585 1.00 0.00 C ATOM 635 O SER A 42 10.911 0.564 -3.223 1.00 0.00 O ATOM 636 CB SER A 42 11.587 -1.358 -1.382 1.00 0.00 C ATOM 637 OG SER A 42 12.562 -0.340 -1.571 1.00 0.00 O ATOM 0 H SER A 42 8.598 -1.662 -0.333 1.00 0.00 H new ATOM 0 HA SER A 42 10.143 -0.068 -0.447 1.00 0.00 H new ATOM 0 HB2 SER A 42 11.791 -1.907 -0.463 1.00 0.00 H new ATOM 0 HB3 SER A 42 11.633 -2.078 -2.199 1.00 0.00 H new ATOM 0 HG SER A 42 12.390 0.124 -2.417 1.00 0.00 H new ATOM 643 N MET A 43 8.696 0.272 -2.938 1.00 0.00 N ATOM 644 CA MET A 43 8.344 1.041 -4.129 1.00 0.00 C ATOM 645 C MET A 43 8.057 2.491 -3.755 1.00 0.00 C ATOM 646 O MET A 43 7.352 2.769 -2.785 1.00 0.00 O ATOM 647 CB MET A 43 7.108 0.445 -4.807 1.00 0.00 C ATOM 648 CG MET A 43 7.523 -0.750 -5.667 1.00 0.00 C ATOM 649 SD MET A 43 6.408 -0.893 -7.087 1.00 0.00 S ATOM 650 CE MET A 43 7.116 0.453 -8.067 1.00 0.00 C ATOM 0 H MET A 43 7.900 -0.104 -2.423 1.00 0.00 H new ATOM 0 HA MET A 43 9.187 1.002 -4.819 1.00 0.00 H new ATOM 0 HB2 MET A 43 6.384 0.131 -4.055 1.00 0.00 H new ATOM 0 HB3 MET A 43 6.620 1.199 -5.425 1.00 0.00 H new ATOM 0 HG2 MET A 43 8.550 -0.625 -6.010 1.00 0.00 H new ATOM 0 HG3 MET A 43 7.493 -1.665 -5.075 1.00 0.00 H new ATOM 0 HE1 MET A 43 6.318 1.107 -8.417 1.00 0.00 H new ATOM 0 HE2 MET A 43 7.810 1.025 -7.452 1.00 0.00 H new ATOM 0 HE3 MET A 43 7.647 0.039 -8.924 1.00 0.00 H new ATOM 660 N GLN A 44 8.614 3.412 -4.536 1.00 0.00 N ATOM 661 CA GLN A 44 8.415 4.836 -4.278 1.00 0.00 C ATOM 662 C GLN A 44 7.132 5.327 -4.944 1.00 0.00 C ATOM 663 O GLN A 44 6.761 4.868 -6.024 1.00 0.00 O ATOM 664 CB GLN A 44 9.596 5.646 -4.814 1.00 0.00 C ATOM 665 CG GLN A 44 10.824 5.401 -3.935 1.00 0.00 C ATOM 666 CD GLN A 44 11.852 6.500 -4.179 1.00 0.00 C ATOM 667 OE1 GLN A 44 11.840 7.532 -3.507 1.00 0.00 O ATOM 668 NE2 GLN A 44 12.752 6.340 -5.111 1.00 0.00 N ATOM 0 H GLN A 44 9.200 3.202 -5.344 1.00 0.00 H new ATOM 0 HA GLN A 44 8.339 4.974 -3.199 1.00 0.00 H new ATOM 0 HB2 GLN A 44 9.810 5.359 -5.844 1.00 0.00 H new ATOM 0 HB3 GLN A 44 9.348 6.707 -4.823 1.00 0.00 H new ATOM 0 HG2 GLN A 44 10.535 5.386 -2.884 1.00 0.00 H new ATOM 0 HG3 GLN A 44 11.257 4.427 -4.161 1.00 0.00 H new ATOM 0 HE21 GLN A 44 12.763 5.486 -5.668 1.00 0.00 H new ATOM 0 HE22 GLN A 44 13.444 7.069 -5.282 1.00 0.00 H new ATOM 677 N VAL A 45 6.461 6.269 -4.285 1.00 0.00 N ATOM 678 CA VAL A 45 5.219 6.825 -4.819 1.00 0.00 C ATOM 679 C VAL A 45 5.422 8.281 -5.227 1.00 0.00 C ATOM 680 O VAL A 45 6.524 8.822 -5.121 1.00 0.00 O ATOM 681 CB VAL A 45 4.106 6.754 -3.773 1.00 0.00 C ATOM 682 CG1 VAL A 45 3.743 5.291 -3.510 1.00 0.00 C ATOM 683 CG2 VAL A 45 4.585 7.402 -2.472 1.00 0.00 C ATOM 0 H VAL A 45 6.752 6.660 -3.389 1.00 0.00 H new ATOM 0 HA VAL A 45 4.935 6.236 -5.691 1.00 0.00 H new ATOM 0 HB VAL A 45 3.228 7.285 -4.142 1.00 0.00 H new ATOM 0 HG11 VAL A 45 2.950 5.241 -2.764 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.400 4.829 -4.436 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.620 4.759 -3.142 1.00 0.00 H new ATOM 0 HG21 VAL A 45 3.791 7.351 -1.727 1.00 0.00 H new ATOM 0 HG22 VAL A 45 5.463 6.872 -2.104 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.842 8.445 -2.658 1.00 0.00 H new ATOM 693 N ASN A 46 4.348 8.910 -5.693 1.00 0.00 N ATOM 694 CA ASN A 46 4.419 10.308 -6.114 1.00 0.00 C ATOM 695 C ASN A 46 3.679 11.218 -5.130 1.00 0.00 C ATOM 696 O ASN A 46 3.951 12.416 -5.055 1.00 0.00 O ATOM 697 CB ASN A 46 3.824 10.490 -7.514 1.00 0.00 C ATOM 698 CG ASN A 46 2.441 9.849 -7.584 1.00 0.00 C ATOM 699 OD1 ASN A 46 1.794 9.635 -6.561 1.00 0.00 O ATOM 700 ND2 ASN A 46 1.945 9.526 -8.747 1.00 0.00 N ATOM 0 H ASN A 46 3.427 8.482 -5.789 1.00 0.00 H new ATOM 0 HA ASN A 46 5.473 10.586 -6.133 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.754 11.551 -7.753 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.480 10.039 -8.258 1.00 0.00 H new ATOM 0 HD21 ASN A 46 1.022 9.097 -8.806 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.481 9.703 -9.597 1.00 0.00 H new ATOM 707 N ARG A 47 2.744 10.642 -4.371 1.00 0.00 N ATOM 708 CA ARG A 47 1.986 11.426 -3.398 1.00 0.00 C ATOM 709 C ARG A 47 1.840 10.655 -2.089 1.00 0.00 C ATOM 710 O ARG A 47 2.349 9.543 -1.946 1.00 0.00 O ATOM 711 CB ARG A 47 0.595 11.768 -3.941 1.00 0.00 C ATOM 712 CG ARG A 47 -0.149 10.482 -4.313 1.00 0.00 C ATOM 713 CD ARG A 47 -1.645 10.668 -4.061 1.00 0.00 C ATOM 714 NE ARG A 47 -2.181 11.734 -4.905 1.00 0.00 N ATOM 715 CZ ARG A 47 -2.487 12.924 -4.395 1.00 0.00 C ATOM 716 NH1 ARG A 47 -3.307 13.009 -3.385 1.00 0.00 N ATOM 717 NH2 ARG A 47 -1.965 14.006 -4.905 1.00 0.00 N ATOM 0 H ARG A 47 2.498 9.653 -4.410 1.00 0.00 H new ATOM 0 HA ARG A 47 2.534 12.350 -3.214 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.029 12.323 -3.193 1.00 0.00 H new ATOM 0 HB3 ARG A 47 0.685 12.413 -4.815 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.027 10.238 -5.361 1.00 0.00 H new ATOM 0 HG3 ARG A 47 0.229 9.647 -3.723 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -2.172 9.736 -4.265 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -1.815 10.908 -3.011 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.323 11.563 -5.901 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.714 12.163 -2.986 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -3.542 13.921 -2.994 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -1.323 13.939 -5.694 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.199 14.919 -4.514 1.00 0.00 H new ATOM 731 N ALA A 48 1.138 11.260 -1.136 1.00 0.00 N ATOM 732 CA ALA A 48 0.930 10.623 0.163 1.00 0.00 C ATOM 733 C ALA A 48 -0.082 9.488 0.043 1.00 0.00 C ATOM 734 O ALA A 48 -0.851 9.419 -0.915 1.00 0.00 O ATOM 735 CB ALA A 48 0.419 11.641 1.183 1.00 0.00 C ATOM 0 H ALA A 48 0.708 12.179 -1.235 1.00 0.00 H new ATOM 0 HA ALA A 48 1.887 10.223 0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 48 0.270 11.149 2.144 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.150 12.442 1.295 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -0.527 12.058 0.838 1.00 0.00 H new ATOM 741 N VAL A 49 -0.070 8.598 1.032 1.00 0.00 N ATOM 742 CA VAL A 49 -0.991 7.463 1.034 1.00 0.00 C ATOM 743 C VAL A 49 -1.360 7.081 2.474 1.00 0.00 C ATOM 744 O VAL A 49 -0.644 6.310 3.113 1.00 0.00 O ATOM 745 CB VAL A 49 -0.352 6.253 0.348 1.00 0.00 C ATOM 746 CG1 VAL A 49 -1.392 5.140 0.197 1.00 0.00 C ATOM 747 CG2 VAL A 49 0.159 6.661 -1.036 1.00 0.00 C ATOM 0 H VAL A 49 0.559 8.638 1.834 1.00 0.00 H new ATOM 0 HA VAL A 49 -1.889 7.756 0.490 1.00 0.00 H new ATOM 0 HB VAL A 49 0.480 5.893 0.953 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -0.935 4.279 -0.292 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.757 4.847 1.181 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.225 5.500 -0.407 1.00 0.00 H new ATOM 0 HG21 VAL A 49 0.614 5.799 -1.524 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.674 7.022 -1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.901 7.452 -0.931 1.00 0.00 H new ATOM 757 N PRO A 50 -2.476 7.610 3.009 1.00 0.00 N ATOM 758 CA PRO A 50 -2.900 7.294 4.386 1.00 0.00 C ATOM 759 C PRO A 50 -3.614 5.948 4.486 1.00 0.00 C ATOM 760 O PRO A 50 -3.721 5.212 3.504 1.00 0.00 O ATOM 761 CB PRO A 50 -3.852 8.439 4.707 1.00 0.00 C ATOM 762 CG PRO A 50 -4.370 8.977 3.379 1.00 0.00 C ATOM 763 CD PRO A 50 -3.380 8.542 2.293 1.00 0.00 C ATOM 0 HA PRO A 50 -2.058 7.206 5.073 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -4.676 8.091 5.330 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -3.339 9.222 5.266 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -5.366 8.587 3.169 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -4.453 10.063 3.411 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -3.886 8.052 1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -2.837 9.392 1.880 1.00 0.00 H new ATOM 771 N LEU A 51 -4.098 5.634 5.684 1.00 0.00 N ATOM 772 CA LEU A 51 -4.798 4.372 5.906 1.00 0.00 C ATOM 773 C LEU A 51 -6.095 4.330 5.104 1.00 0.00 C ATOM 774 O LEU A 51 -6.678 5.364 4.781 1.00 0.00 O ATOM 775 CB LEU A 51 -5.124 4.196 7.390 1.00 0.00 C ATOM 776 CG LEU A 51 -3.843 3.873 8.160 1.00 0.00 C ATOM 777 CD1 LEU A 51 -3.116 5.172 8.510 1.00 0.00 C ATOM 778 CD2 LEU A 51 -4.198 3.125 9.446 1.00 0.00 C ATOM 0 H LEU A 51 -4.020 6.229 6.509 1.00 0.00 H new ATOM 0 HA LEU A 51 -4.144 3.564 5.578 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.578 5.106 7.784 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -5.851 3.395 7.521 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.195 3.250 7.543 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.203 4.941 9.059 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.864 5.706 7.594 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.763 5.796 9.127 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.286 2.894 9.996 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.846 3.748 10.063 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.716 2.199 9.197 1.00 0.00 H new ATOM 790 N GLY A 52 -6.540 3.115 4.787 1.00 0.00 N ATOM 791 CA GLY A 52 -7.772 2.939 4.022 1.00 0.00 C ATOM 792 C GLY A 52 -7.654 3.591 2.648 1.00 0.00 C ATOM 793 O GLY A 52 -8.558 4.297 2.200 1.00 0.00 O ATOM 0 H GLY A 52 -6.071 2.247 5.045 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.986 1.876 3.908 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -8.609 3.376 4.566 1.00 0.00 H new ATOM 797 N THR A 53 -6.529 3.343 1.985 1.00 0.00 N ATOM 798 CA THR A 53 -6.297 3.906 0.658 1.00 0.00 C ATOM 799 C THR A 53 -5.889 2.806 -0.316 1.00 0.00 C ATOM 800 O THR A 53 -4.792 2.254 -0.229 1.00 0.00 O ATOM 801 CB THR A 53 -5.194 4.970 0.710 1.00 0.00 C ATOM 802 OG1 THR A 53 -5.515 5.937 1.702 1.00 0.00 O ATOM 803 CG2 THR A 53 -5.076 5.659 -0.651 1.00 0.00 C ATOM 0 H THR A 53 -5.770 2.762 2.340 1.00 0.00 H new ATOM 0 HA THR A 53 -7.224 4.368 0.318 1.00 0.00 H new ATOM 0 HB THR A 53 -4.245 4.493 0.957 1.00 0.00 H new ATOM 0 HG1 THR A 53 -5.123 5.669 2.559 1.00 0.00 H new ATOM 0 HG21 THR A 53 -4.291 6.414 -0.610 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.828 4.920 -1.413 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.024 6.135 -0.902 1.00 0.00 H new ATOM 811 N THR A 54 -6.789 2.491 -1.245 1.00 0.00 N ATOM 812 CA THR A 54 -6.518 1.451 -2.235 1.00 0.00 C ATOM 813 C THR A 54 -5.294 1.813 -3.072 1.00 0.00 C ATOM 814 O THR A 54 -5.333 2.728 -3.894 1.00 0.00 O ATOM 815 CB THR A 54 -7.720 1.268 -3.164 1.00 0.00 C ATOM 816 OG1 THR A 54 -8.916 1.290 -2.397 1.00 0.00 O ATOM 817 CG2 THR A 54 -7.605 -0.071 -3.894 1.00 0.00 C ATOM 0 H THR A 54 -7.703 2.935 -1.333 1.00 0.00 H new ATOM 0 HA THR A 54 -6.328 0.521 -1.699 1.00 0.00 H new ATOM 0 HB THR A 54 -7.741 2.076 -3.895 1.00 0.00 H new ATOM 0 HG1 THR A 54 -9.687 1.175 -2.990 1.00 0.00 H new ATOM 0 HG21 THR A 54 -8.462 -0.200 -4.555 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.687 -0.087 -4.482 1.00 0.00 H new ATOM 0 HG23 THR A 54 -7.584 -0.882 -3.166 1.00 0.00 H new ATOM 825 N LEU A 55 -4.207 1.079 -2.852 1.00 0.00 N ATOM 826 CA LEU A 55 -2.970 1.324 -3.587 1.00 0.00 C ATOM 827 C LEU A 55 -3.189 1.115 -5.083 1.00 0.00 C ATOM 828 O LEU A 55 -3.481 0.007 -5.533 1.00 0.00 O ATOM 829 CB LEU A 55 -1.870 0.374 -3.109 1.00 0.00 C ATOM 830 CG LEU A 55 -0.507 1.051 -3.267 1.00 0.00 C ATOM 831 CD1 LEU A 55 -0.332 2.107 -2.174 1.00 0.00 C ATOM 832 CD2 LEU A 55 0.599 0.000 -3.141 1.00 0.00 C ATOM 0 H LEU A 55 -4.157 0.316 -2.177 1.00 0.00 H new ATOM 0 HA LEU A 55 -2.667 2.355 -3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -2.035 0.105 -2.066 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -1.898 -0.551 -3.685 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.448 1.528 -4.245 1.00 0.00 H new ATOM 0 HD11 LEU A 55 0.639 2.589 -2.286 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -1.121 2.854 -2.261 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -0.389 1.631 -1.195 1.00 0.00 H new ATOM 0 HD21 LEU A 55 1.571 0.480 -3.253 1.00 0.00 H new ATOM 0 HD22 LEU A 55 0.540 -0.475 -2.162 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.475 -0.754 -3.918 1.00 0.00 H new ATOM 844 N MET A 56 -3.044 2.194 -5.846 1.00 0.00 N ATOM 845 CA MET A 56 -3.227 2.119 -7.293 1.00 0.00 C ATOM 846 C MET A 56 -1.875 1.947 -7.994 1.00 0.00 C ATOM 847 O MET A 56 -0.833 2.277 -7.427 1.00 0.00 O ATOM 848 CB MET A 56 -3.900 3.390 -7.816 1.00 0.00 C ATOM 849 CG MET A 56 -5.270 3.551 -7.154 1.00 0.00 C ATOM 850 SD MET A 56 -6.362 4.493 -8.249 1.00 0.00 S ATOM 851 CE MET A 56 -7.893 3.612 -7.855 1.00 0.00 C ATOM 0 H MET A 56 -2.803 3.120 -5.493 1.00 0.00 H new ATOM 0 HA MET A 56 -3.861 1.259 -7.507 1.00 0.00 H new ATOM 0 HB2 MET A 56 -3.277 4.258 -7.603 1.00 0.00 H new ATOM 0 HB3 MET A 56 -4.012 3.336 -8.899 1.00 0.00 H new ATOM 0 HG2 MET A 56 -5.702 2.572 -6.946 1.00 0.00 H new ATOM 0 HG3 MET A 56 -5.166 4.064 -6.198 1.00 0.00 H new ATOM 0 HE1 MET A 56 -8.745 4.273 -8.014 1.00 0.00 H new ATOM 0 HE2 MET A 56 -7.986 2.738 -8.500 1.00 0.00 H new ATOM 0 HE3 MET A 56 -7.871 3.293 -6.813 1.00 0.00 H new ATOM 861 N PRO A 57 -1.869 1.431 -9.235 1.00 0.00 N ATOM 862 CA PRO A 57 -0.617 1.229 -9.987 1.00 0.00 C ATOM 863 C PRO A 57 -0.109 2.511 -10.644 1.00 0.00 C ATOM 864 O PRO A 57 1.088 2.671 -10.883 1.00 0.00 O ATOM 865 CB PRO A 57 -1.030 0.206 -11.039 1.00 0.00 C ATOM 866 CG PRO A 57 -2.539 0.330 -11.218 1.00 0.00 C ATOM 867 CD PRO A 57 -3.091 1.019 -9.965 1.00 0.00 C ATOM 0 HA PRO A 57 0.207 0.910 -9.349 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -0.514 0.392 -11.981 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.761 -0.802 -10.722 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -2.774 0.910 -12.111 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -2.993 -0.653 -11.348 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.715 1.875 -10.219 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -3.705 0.342 -9.371 1.00 0.00 H new ATOM 875 N ASP A 58 -1.034 3.423 -10.932 1.00 0.00 N ATOM 876 CA ASP A 58 -0.669 4.690 -11.560 1.00 0.00 C ATOM 877 C ASP A 58 -0.024 5.626 -10.540 1.00 0.00 C ATOM 878 O ASP A 58 0.844 6.430 -10.877 1.00 0.00 O ATOM 879 CB ASP A 58 -1.905 5.372 -12.150 1.00 0.00 C ATOM 880 CG ASP A 58 -2.975 5.508 -11.072 1.00 0.00 C ATOM 881 OD1 ASP A 58 -2.943 6.494 -10.355 1.00 0.00 O ATOM 882 OD2 ASP A 58 -3.811 4.624 -10.981 1.00 0.00 O ATOM 0 H ASP A 58 -2.030 3.311 -10.743 1.00 0.00 H new ATOM 0 HA ASP A 58 0.043 4.476 -12.358 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.640 6.355 -12.540 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.290 4.790 -12.988 1.00 0.00 H new ATOM 887 N MET A 59 -0.461 5.511 -9.289 1.00 0.00 N ATOM 888 CA MET A 59 0.078 6.352 -8.223 1.00 0.00 C ATOM 889 C MET A 59 1.515 5.952 -7.902 1.00 0.00 C ATOM 890 O MET A 59 2.366 6.800 -7.636 1.00 0.00 O ATOM 891 CB MET A 59 -0.769 6.220 -6.957 1.00 0.00 C ATOM 892 CG MET A 59 -2.078 6.990 -7.135 1.00 0.00 C ATOM 893 SD MET A 59 -2.760 7.408 -5.511 1.00 0.00 S ATOM 894 CE MET A 59 -3.717 5.892 -5.270 1.00 0.00 C ATOM 0 H MET A 59 -1.179 4.851 -8.990 1.00 0.00 H new ATOM 0 HA MET A 59 0.057 7.386 -8.568 1.00 0.00 H new ATOM 0 HB2 MET A 59 -0.978 5.170 -6.754 1.00 0.00 H new ATOM 0 HB3 MET A 59 -0.221 6.608 -6.098 1.00 0.00 H new ATOM 0 HG2 MET A 59 -1.902 7.898 -7.712 1.00 0.00 H new ATOM 0 HG3 MET A 59 -2.792 6.388 -7.697 1.00 0.00 H new ATOM 0 HE1 MET A 59 -4.010 5.809 -4.223 1.00 0.00 H new ATOM 0 HE2 MET A 59 -4.609 5.922 -5.896 1.00 0.00 H new ATOM 0 HE3 MET A 59 -3.109 5.030 -5.546 1.00 0.00 H new ATOM 904 N VAL A 60 1.772 4.647 -7.927 1.00 0.00 N ATOM 905 CA VAL A 60 3.110 4.139 -7.634 1.00 0.00 C ATOM 906 C VAL A 60 4.010 4.271 -8.860 1.00 0.00 C ATOM 907 O VAL A 60 3.832 3.573 -9.858 1.00 0.00 O ATOM 908 CB VAL A 60 3.043 2.666 -7.217 1.00 0.00 C ATOM 909 CG1 VAL A 60 4.423 2.202 -6.742 1.00 0.00 C ATOM 910 CG2 VAL A 60 2.036 2.505 -6.076 1.00 0.00 C ATOM 0 H VAL A 60 1.081 3.929 -8.144 1.00 0.00 H new ATOM 0 HA VAL A 60 3.524 4.728 -6.816 1.00 0.00 H new ATOM 0 HB VAL A 60 2.731 2.064 -8.070 1.00 0.00 H new ATOM 0 HG11 VAL A 60 4.373 1.154 -6.446 1.00 0.00 H new ATOM 0 HG12 VAL A 60 5.144 2.316 -7.552 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.736 2.805 -5.890 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.988 1.457 -5.779 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.350 3.110 -5.225 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.052 2.833 -6.410 1.00 0.00 H new ATOM 920 N LYS A 61 4.981 5.177 -8.771 1.00 0.00 N ATOM 921 CA LYS A 61 5.908 5.396 -9.878 1.00 0.00 C ATOM 922 C LYS A 61 6.842 4.200 -10.033 1.00 0.00 C ATOM 923 O LYS A 61 7.539 3.811 -9.096 1.00 0.00 O ATOM 924 CB LYS A 61 6.745 6.654 -9.634 1.00 0.00 C ATOM 925 CG LYS A 61 5.892 7.895 -9.901 1.00 0.00 C ATOM 926 CD LYS A 61 6.800 9.075 -10.251 1.00 0.00 C ATOM 927 CE LYS A 61 6.020 10.091 -11.086 1.00 0.00 C ATOM 928 NZ LYS A 61 6.871 11.290 -11.334 1.00 0.00 N ATOM 0 H LYS A 61 5.145 5.765 -7.954 1.00 0.00 H new ATOM 0 HA LYS A 61 5.323 5.521 -10.789 1.00 0.00 H new ATOM 0 HB2 LYS A 61 7.112 6.666 -8.608 1.00 0.00 H new ATOM 0 HB3 LYS A 61 7.619 6.654 -10.285 1.00 0.00 H new ATOM 0 HG2 LYS A 61 5.197 7.702 -10.719 1.00 0.00 H new ATOM 0 HG3 LYS A 61 5.292 8.133 -9.022 1.00 0.00 H new ATOM 0 HD2 LYS A 61 7.170 9.545 -9.340 1.00 0.00 H new ATOM 0 HD3 LYS A 61 7.671 8.725 -10.805 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.718 9.644 -12.033 1.00 0.00 H new ATOM 0 HE3 LYS A 61 5.107 10.381 -10.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 6.340 11.981 -11.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.138 11.720 -10.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.730 11.006 -11.848 1.00 0.00 H new ATOM 942 N GLY A 62 6.843 3.618 -11.229 1.00 0.00 N ATOM 943 CA GLY A 62 7.691 2.460 -11.501 1.00 0.00 C ATOM 944 C GLY A 62 6.849 1.197 -11.638 1.00 0.00 C ATOM 945 O GLY A 62 7.194 0.280 -12.383 1.00 0.00 O ATOM 0 H GLY A 62 6.273 3.924 -12.018 1.00 0.00 H new ATOM 0 HA2 GLY A 62 8.259 2.626 -12.417 1.00 0.00 H new ATOM 0 HA3 GLY A 62 8.414 2.335 -10.695 1.00 0.00 H new ATOM 949 N TYR A 63 5.736 1.160 -10.909 1.00 0.00 N ATOM 950 CA TYR A 63 4.844 0.005 -10.954 1.00 0.00 C ATOM 951 C TYR A 63 4.026 0.018 -12.242 1.00 0.00 C ATOM 952 O TYR A 63 3.649 1.076 -12.746 1.00 0.00 O ATOM 953 CB TYR A 63 3.892 0.022 -9.755 1.00 0.00 C ATOM 954 CG TYR A 63 3.125 -1.277 -9.698 1.00 0.00 C ATOM 955 CD1 TYR A 63 3.732 -2.440 -9.155 1.00 0.00 C ATOM 956 CD2 TYR A 63 1.793 -1.333 -10.189 1.00 0.00 C ATOM 957 CE1 TYR A 63 3.006 -3.661 -9.101 1.00 0.00 C ATOM 958 CE2 TYR A 63 1.067 -2.554 -10.135 1.00 0.00 C ATOM 959 CZ TYR A 63 1.674 -3.718 -9.591 1.00 0.00 C ATOM 960 OH TYR A 63 0.968 -4.903 -9.540 1.00 0.00 O ATOM 0 H TYR A 63 5.433 1.909 -10.286 1.00 0.00 H new ATOM 0 HA TYR A 63 5.453 -0.898 -10.920 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.455 0.164 -8.833 1.00 0.00 H new ATOM 0 HB3 TYR A 63 3.201 0.861 -9.839 1.00 0.00 H new ATOM 0 HD1 TYR A 63 4.745 -2.397 -8.783 1.00 0.00 H new ATOM 0 HD2 TYR A 63 1.332 -0.448 -10.603 1.00 0.00 H new ATOM 0 HE1 TYR A 63 3.467 -4.546 -8.687 1.00 0.00 H new ATOM 0 HE2 TYR A 63 0.054 -2.597 -10.507 1.00 0.00 H new ATOM 0 HH TYR A 63 0.073 -4.767 -9.915 1.00 0.00 H new ATOM 970 N ALA A 64 3.756 -1.173 -12.769 1.00 0.00 N ATOM 971 CA ALA A 64 2.981 -1.293 -14.001 1.00 0.00 C ATOM 972 C ALA A 64 2.624 -2.752 -14.267 1.00 0.00 C ATOM 973 O ALA A 64 3.488 -3.570 -14.581 1.00 0.00 O ATOM 974 CB ALA A 64 3.778 -0.751 -15.189 1.00 0.00 C ATOM 0 H ALA A 64 4.059 -2.061 -12.368 1.00 0.00 H new ATOM 0 HA ALA A 64 2.067 -0.712 -13.881 1.00 0.00 H new ATOM 0 HB1 ALA A 64 3.186 -0.848 -16.099 1.00 0.00 H new ATOM 0 HB2 ALA A 64 4.014 0.300 -15.020 1.00 0.00 H new ATOM 0 HB3 ALA A 64 4.703 -1.318 -15.296 1.00 0.00 H new ATOM 980 N ALA A 65 1.339 -3.066 -14.136 1.00 0.00 N ATOM 981 CA ALA A 65 0.872 -4.432 -14.363 1.00 0.00 C ATOM 982 C ALA A 65 0.822 -4.735 -15.857 1.00 0.00 C ATOM 983 O ALA A 65 -0.130 -4.315 -16.495 1.00 0.00 O ATOM 984 CB ALA A 65 -0.523 -4.626 -13.768 1.00 0.00 C ATOM 0 H ALA A 65 0.609 -2.403 -13.877 1.00 0.00 H new ATOM 0 HA ALA A 65 1.571 -5.113 -13.877 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -0.856 -5.649 -13.946 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -0.490 -4.437 -12.695 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -1.219 -3.931 -14.238 1.00 0.00 H new TER 990 ALA A 65