USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 427 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 49 THR OG1 : rot 131:sc= 1.04 USER MOD Set 1.2: A 51 THR OG1 : rot -73:sc= 0.906 USER MOD Set 2.1: A 14 TYR OH : rot -88:sc= 0.211 USER MOD Set 2.2: A 16 THR OG1 : rot -145:sc= 0.933! USER MOD Set 3.1: A 2 TYR OH : rot 180:sc= 0.684 USER MOD Set 3.2: A 50 LYS NZ :NH3+ -164:sc= 1.64 (180deg=-0.313) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -145:sc= -4.02! (180deg=-4.6!) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.673 USER MOD Single : A 7 ASN : amide:sc= -6.53! C(o=-6.5!,f=-16!) USER MOD Single : A 8 LYS NZ :NH3+ 156:sc= -0.0418 (180deg=-0.334) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 ASN : amide:sc= 0.903 K(o=0.9,f=-0.34) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 165:sc= -0.0583 USER MOD Single : A 53 THR OG1 : rot 180:sc= -2.03 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.303 3.447 4.052 1.00 0.00 N ATOM 2 CA MET A 1 12.634 4.896 4.089 1.00 0.00 C ATOM 3 C MET A 1 11.919 5.648 2.972 1.00 0.00 C ATOM 4 O MET A 1 11.644 6.838 3.091 1.00 0.00 O ATOM 5 CB MET A 1 14.151 5.056 3.953 1.00 0.00 C ATOM 6 CG MET A 1 14.823 5.555 5.222 1.00 0.00 C ATOM 7 SD MET A 1 15.203 7.313 5.159 1.00 0.00 S ATOM 8 CE MET A 1 16.976 7.285 5.414 1.00 0.00 C ATOM 0 H1 MET A 1 12.260 3.076 5.023 1.00 0.00 H new ATOM 0 H2 MET A 1 11.381 3.313 3.589 1.00 0.00 H new ATOM 0 H3 MET A 1 13.036 2.937 3.518 1.00 0.00 H new ATOM 0 HA MET A 1 12.299 5.318 5.037 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.586 4.096 3.674 1.00 0.00 H new ATOM 0 HB3 MET A 1 14.364 5.751 3.141 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.173 5.358 6.074 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.743 4.994 5.386 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.362 8.304 5.401 1.00 0.00 H new ATOM 0 HE2 MET A 1 17.198 6.825 6.377 1.00 0.00 H new ATOM 0 HE3 MET A 1 17.449 6.708 4.619 1.00 0.00 H new ATOM 20 N TYR A 2 11.618 4.940 1.891 1.00 0.00 N ATOM 21 CA TYR A 2 10.940 5.534 0.747 1.00 0.00 C ATOM 22 C TYR A 2 10.264 4.458 -0.093 1.00 0.00 C ATOM 23 O TYR A 2 10.827 3.987 -1.081 1.00 0.00 O ATOM 24 CB TYR A 2 11.942 6.296 -0.109 1.00 0.00 C ATOM 25 CG TYR A 2 13.093 5.439 -0.584 1.00 0.00 C ATOM 26 CD1 TYR A 2 13.961 4.845 0.322 1.00 0.00 C ATOM 27 CD2 TYR A 2 13.315 5.226 -1.941 1.00 0.00 C ATOM 28 CE1 TYR A 2 15.010 4.057 -0.105 1.00 0.00 C ATOM 29 CE2 TYR A 2 14.362 4.435 -2.376 1.00 0.00 C ATOM 30 CZ TYR A 2 15.208 3.855 -1.455 1.00 0.00 C ATOM 31 OH TYR A 2 16.246 3.061 -1.880 1.00 0.00 O ATOM 0 H TYR A 2 11.834 3.949 1.783 1.00 0.00 H new ATOM 0 HA TYR A 2 10.178 6.221 1.115 1.00 0.00 H new ATOM 0 HB2 TYR A 2 11.427 6.714 -0.974 1.00 0.00 H new ATOM 0 HB3 TYR A 2 12.335 7.136 0.464 1.00 0.00 H new ATOM 0 HD1 TYR A 2 13.813 5.003 1.380 1.00 0.00 H new ATOM 0 HD2 TYR A 2 12.659 5.686 -2.666 1.00 0.00 H new ATOM 0 HE1 TYR A 2 15.673 3.600 0.615 1.00 0.00 H new ATOM 0 HE2 TYR A 2 14.516 4.272 -3.432 1.00 0.00 H new ATOM 0 HH TYR A 2 16.247 3.020 -2.859 1.00 0.00 H new ATOM 41 N TYR A 3 9.057 4.066 0.302 1.00 0.00 N ATOM 42 CA TYR A 3 8.320 3.041 -0.425 1.00 0.00 C ATOM 43 C TYR A 3 7.007 3.597 -0.953 1.00 0.00 C ATOM 44 O TYR A 3 6.428 4.509 -0.364 1.00 0.00 O ATOM 45 CB TYR A 3 8.052 1.831 0.469 1.00 0.00 C ATOM 46 CG TYR A 3 9.298 1.065 0.856 1.00 0.00 C ATOM 47 CD1 TYR A 3 10.353 1.695 1.504 1.00 0.00 C ATOM 48 CD2 TYR A 3 9.417 -0.289 0.572 1.00 0.00 C ATOM 49 CE1 TYR A 3 11.490 0.994 1.859 1.00 0.00 C ATOM 50 CE2 TYR A 3 10.551 -0.997 0.925 1.00 0.00 C ATOM 51 CZ TYR A 3 11.585 -0.350 1.567 1.00 0.00 C ATOM 52 OH TYR A 3 12.716 -1.050 1.920 1.00 0.00 O ATOM 0 H TYR A 3 8.571 4.441 1.117 1.00 0.00 H new ATOM 0 HA TYR A 3 8.931 2.723 -1.270 1.00 0.00 H new ATOM 0 HB2 TYR A 3 7.548 2.166 1.375 1.00 0.00 H new ATOM 0 HB3 TYR A 3 7.368 1.156 -0.046 1.00 0.00 H new ATOM 0 HD1 TYR A 3 10.284 2.748 1.734 1.00 0.00 H new ATOM 0 HD2 TYR A 3 8.610 -0.798 0.067 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.301 1.497 2.364 1.00 0.00 H new ATOM 0 HE2 TYR A 3 10.626 -2.050 0.699 1.00 0.00 H new ATOM 0 HH TYR A 3 12.622 -1.985 1.643 1.00 0.00 H new ATOM 62 N LEU A 4 6.542 3.040 -2.063 1.00 0.00 N ATOM 63 CA LEU A 4 5.292 3.478 -2.671 1.00 0.00 C ATOM 64 C LEU A 4 4.364 2.292 -2.857 1.00 0.00 C ATOM 65 O LEU A 4 4.792 1.232 -3.314 1.00 0.00 O ATOM 66 CB LEU A 4 5.574 4.160 -4.019 1.00 0.00 C ATOM 67 CG LEU A 4 4.355 4.463 -4.904 1.00 0.00 C ATOM 68 CD1 LEU A 4 4.042 3.286 -5.813 1.00 0.00 C ATOM 69 CD2 LEU A 4 3.135 4.828 -4.067 1.00 0.00 C ATOM 0 H LEU A 4 7.011 2.284 -2.561 1.00 0.00 H new ATOM 0 HA LEU A 4 4.807 4.199 -2.013 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.095 5.097 -3.824 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.257 3.527 -4.585 1.00 0.00 H new ATOM 0 HG LEU A 4 4.606 5.324 -5.524 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.175 3.523 -6.430 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.900 3.083 -6.454 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.826 2.406 -5.207 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.291 5.036 -4.725 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.884 3.997 -3.407 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.355 5.712 -3.469 1.00 0.00 H new ATOM 81 N VAL A 5 3.090 2.455 -2.507 1.00 0.00 N ATOM 82 CA VAL A 5 2.143 1.363 -2.655 1.00 0.00 C ATOM 83 C VAL A 5 1.016 1.720 -3.612 1.00 0.00 C ATOM 84 O VAL A 5 0.599 2.871 -3.687 1.00 0.00 O ATOM 85 CB VAL A 5 1.529 0.910 -1.308 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.423 1.825 -0.839 1.00 0.00 C ATOM 87 CG2 VAL A 5 0.994 -0.488 -1.449 1.00 0.00 C ATOM 0 H VAL A 5 2.699 3.317 -2.126 1.00 0.00 H new ATOM 0 HA VAL A 5 2.723 0.535 -3.064 1.00 0.00 H new ATOM 0 HB VAL A 5 2.321 0.946 -0.560 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.028 1.461 0.109 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.816 2.833 -0.706 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.375 1.842 -1.582 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.561 -0.809 -0.502 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.227 -0.508 -2.224 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.805 -1.162 -1.724 1.00 0.00 H new ATOM 97 N VAL A 6 0.526 0.718 -4.329 1.00 0.00 N ATOM 98 CA VAL A 6 -0.562 0.902 -5.266 1.00 0.00 C ATOM 99 C VAL A 6 -1.602 -0.203 -5.109 1.00 0.00 C ATOM 100 O VAL A 6 -1.337 -1.375 -5.364 1.00 0.00 O ATOM 101 CB VAL A 6 -0.037 0.937 -6.714 1.00 0.00 C ATOM 102 CG1 VAL A 6 1.104 1.935 -6.839 1.00 0.00 C ATOM 103 CG2 VAL A 6 0.423 -0.443 -7.146 1.00 0.00 C ATOM 0 H VAL A 6 0.873 -0.240 -4.275 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.036 1.859 -5.047 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.850 1.252 -7.368 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.465 1.949 -7.868 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.750 2.929 -6.566 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.917 1.644 -6.174 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.791 -0.400 -8.171 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.223 -0.783 -6.488 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.414 -1.140 -7.090 1.00 0.00 H new ATOM 113 N ASN A 7 -2.785 0.192 -4.677 1.00 0.00 N ATOM 114 CA ASN A 7 -3.881 -0.746 -4.462 1.00 0.00 C ATOM 115 C ASN A 7 -4.658 -0.993 -5.751 1.00 0.00 C ATOM 116 O ASN A 7 -5.139 -0.053 -6.385 1.00 0.00 O ATOM 117 CB ASN A 7 -4.819 -0.210 -3.367 1.00 0.00 C ATOM 118 CG ASN A 7 -6.140 -0.960 -3.268 1.00 0.00 C ATOM 119 OD1 ASN A 7 -6.465 -1.801 -4.106 1.00 0.00 O ATOM 120 ND2 ASN A 7 -6.913 -0.653 -2.233 1.00 0.00 N ATOM 0 H ASN A 7 -3.017 1.163 -4.466 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.459 -1.698 -4.140 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.308 -0.264 -2.406 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -5.023 0.843 -3.560 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.812 -1.120 -2.111 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.608 0.050 -1.560 1.00 0.00 H new ATOM 127 N LYS A 8 -4.791 -2.264 -6.127 1.00 0.00 N ATOM 128 CA LYS A 8 -5.529 -2.615 -7.336 1.00 0.00 C ATOM 129 C LYS A 8 -6.516 -3.750 -7.067 1.00 0.00 C ATOM 130 O LYS A 8 -6.121 -4.876 -6.780 1.00 0.00 O ATOM 131 CB LYS A 8 -4.562 -3.024 -8.451 1.00 0.00 C ATOM 132 CG LYS A 8 -3.368 -2.095 -8.603 1.00 0.00 C ATOM 133 CD LYS A 8 -3.576 -1.098 -9.732 1.00 0.00 C ATOM 134 CE LYS A 8 -2.268 -0.780 -10.439 1.00 0.00 C ATOM 135 NZ LYS A 8 -1.742 -1.952 -11.189 1.00 0.00 N ATOM 0 H LYS A 8 -4.402 -3.058 -5.618 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.090 -1.736 -7.652 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.202 -4.034 -8.254 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.105 -3.059 -9.395 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.202 -1.559 -7.669 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.471 -2.683 -8.796 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.290 -1.502 -10.449 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.009 -0.180 -9.334 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.420 0.052 -11.126 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.529 -0.457 -9.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.119 -1.623 -11.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.204 -2.564 -10.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.535 -2.489 -11.595 1.00 0.00 H new ATOM 149 N GLY A 9 -7.797 -3.449 -7.176 1.00 0.00 N ATOM 150 CA GLY A 9 -8.824 -4.453 -6.959 1.00 0.00 C ATOM 151 C GLY A 9 -9.741 -4.605 -8.153 1.00 0.00 C ATOM 152 O GLY A 9 -9.285 -4.905 -9.256 1.00 0.00 O ATOM 0 H GLY A 9 -8.151 -2.522 -7.412 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.352 -5.411 -6.742 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.414 -4.183 -6.083 1.00 0.00 H new ATOM 156 N GLN A 10 -11.033 -4.395 -7.934 1.00 0.00 N ATOM 157 CA GLN A 10 -12.017 -4.507 -9.012 1.00 0.00 C ATOM 158 C GLN A 10 -12.673 -3.160 -9.295 1.00 0.00 C ATOM 159 O GLN A 10 -13.073 -2.879 -10.427 1.00 0.00 O ATOM 160 CB GLN A 10 -13.085 -5.541 -8.648 1.00 0.00 C ATOM 161 CG GLN A 10 -13.853 -5.200 -7.382 1.00 0.00 C ATOM 162 CD GLN A 10 -14.722 -6.346 -6.902 1.00 0.00 C ATOM 163 OE1 GLN A 10 -15.945 -6.304 -7.013 1.00 0.00 O ATOM 164 NE2 GLN A 10 -14.085 -7.382 -6.356 1.00 0.00 N ATOM 0 H GLN A 10 -11.426 -4.147 -7.026 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.496 -4.832 -9.913 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -13.788 -5.633 -9.476 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -12.610 -6.514 -8.524 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.148 -4.929 -6.596 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -14.478 -4.326 -7.565 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -13.068 -7.375 -6.284 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -14.615 -8.182 -6.010 1.00 0.00 H new ATOM 173 N ASN A 11 -12.786 -2.329 -8.264 1.00 0.00 N ATOM 174 CA ASN A 11 -13.400 -1.016 -8.404 1.00 0.00 C ATOM 175 C ASN A 11 -12.828 -0.038 -7.375 1.00 0.00 C ATOM 176 O ASN A 11 -13.564 0.781 -6.820 1.00 0.00 O ATOM 177 CB ASN A 11 -14.908 -1.134 -8.226 1.00 0.00 C ATOM 178 CG ASN A 11 -15.659 -0.026 -8.927 1.00 0.00 C ATOM 179 OD1 ASN A 11 -16.240 -0.234 -9.992 1.00 0.00 O ATOM 180 ND2 ASN A 11 -15.658 1.164 -8.338 1.00 0.00 N ATOM 0 H ASN A 11 -12.460 -2.543 -7.322 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.181 -0.633 -9.401 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.242 -2.097 -8.612 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.148 -1.116 -7.163 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -16.151 1.946 -8.768 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -15.164 1.296 -7.455 1.00 0.00 H new ATOM 187 N ALA A 12 -11.530 -0.123 -7.131 1.00 0.00 N ATOM 188 CA ALA A 12 -10.876 0.757 -6.168 1.00 0.00 C ATOM 189 C ALA A 12 -9.368 0.813 -6.394 1.00 0.00 C ATOM 190 O ALA A 12 -8.687 -0.208 -6.349 1.00 0.00 O ATOM 191 CB ALA A 12 -11.180 0.304 -4.748 1.00 0.00 C ATOM 0 H ALA A 12 -10.907 -0.791 -7.585 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.272 1.762 -6.314 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.686 0.969 -4.040 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.257 0.331 -4.580 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -10.816 -0.713 -4.605 1.00 0.00 H new ATOM 197 N PHE A 13 -8.857 2.016 -6.632 1.00 0.00 N ATOM 198 CA PHE A 13 -7.435 2.216 -6.862 1.00 0.00 C ATOM 199 C PHE A 13 -6.875 3.274 -5.911 1.00 0.00 C ATOM 200 O PHE A 13 -7.259 4.443 -5.972 1.00 0.00 O ATOM 201 CB PHE A 13 -7.179 2.629 -8.312 1.00 0.00 C ATOM 202 CG PHE A 13 -7.368 1.510 -9.294 1.00 0.00 C ATOM 203 CD1 PHE A 13 -8.629 0.981 -9.522 1.00 0.00 C ATOM 204 CD2 PHE A 13 -6.290 0.987 -9.991 1.00 0.00 C ATOM 205 CE1 PHE A 13 -8.813 -0.046 -10.430 1.00 0.00 C ATOM 206 CE2 PHE A 13 -6.471 -0.039 -10.901 1.00 0.00 C ATOM 207 CZ PHE A 13 -7.727 -0.559 -11.114 1.00 0.00 C ATOM 0 H PHE A 13 -9.412 2.871 -6.670 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.926 1.271 -6.670 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.850 3.448 -8.572 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.162 3.010 -8.399 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -9.478 1.376 -8.984 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.300 1.384 -9.822 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.801 -0.445 -10.604 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.625 -0.433 -11.445 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.864 -1.368 -11.816 1.00 0.00 H new ATOM 217 N TYR A 14 -5.967 2.849 -5.033 1.00 0.00 N ATOM 218 CA TYR A 14 -5.354 3.751 -4.066 1.00 0.00 C ATOM 219 C TYR A 14 -3.855 3.470 -3.960 1.00 0.00 C ATOM 220 O TYR A 14 -3.452 2.338 -3.715 1.00 0.00 O ATOM 221 CB TYR A 14 -6.027 3.583 -2.697 1.00 0.00 C ATOM 222 CG TYR A 14 -5.089 3.759 -1.525 1.00 0.00 C ATOM 223 CD1 TYR A 14 -4.579 5.011 -1.208 1.00 0.00 C ATOM 224 CD2 TYR A 14 -4.700 2.675 -0.744 1.00 0.00 C ATOM 225 CE1 TYR A 14 -3.716 5.181 -0.143 1.00 0.00 C ATOM 226 CE2 TYR A 14 -3.838 2.842 0.317 1.00 0.00 C ATOM 227 CZ TYR A 14 -3.349 4.091 0.615 1.00 0.00 C ATOM 228 OH TYR A 14 -2.496 4.254 1.681 1.00 0.00 O ATOM 0 H TYR A 14 -5.641 1.884 -4.974 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.491 4.779 -4.402 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.838 4.306 -2.611 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.476 2.591 -2.644 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.862 5.866 -1.804 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.079 1.690 -0.973 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.332 6.162 0.094 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.546 1.991 0.915 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.569 4.175 1.373 1.00 0.00 H new ATOM 238 N GLU A 15 -3.029 4.498 -4.133 1.00 0.00 N ATOM 239 CA GLU A 15 -1.589 4.321 -4.047 1.00 0.00 C ATOM 240 C GLU A 15 -0.929 5.460 -3.271 1.00 0.00 C ATOM 241 O GLU A 15 -1.140 6.636 -3.567 1.00 0.00 O ATOM 242 CB GLU A 15 -0.985 4.188 -5.456 1.00 0.00 C ATOM 243 CG GLU A 15 0.096 5.202 -5.783 1.00 0.00 C ATOM 244 CD GLU A 15 0.363 5.317 -7.271 1.00 0.00 C ATOM 245 OE1 GLU A 15 -0.561 5.716 -8.011 1.00 0.00 O ATOM 246 OE2 GLU A 15 1.497 5.011 -7.697 1.00 0.00 O ATOM 0 H GLU A 15 -3.331 5.452 -4.331 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.393 3.401 -3.497 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.569 3.186 -5.565 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.786 4.282 -6.190 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.198 6.177 -5.395 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.018 4.921 -5.274 1.00 0.00 H new ATOM 253 N THR A 16 -0.124 5.094 -2.283 1.00 0.00 N ATOM 254 CA THR A 16 0.583 6.064 -1.465 1.00 0.00 C ATOM 255 C THR A 16 2.009 5.610 -1.168 1.00 0.00 C ATOM 256 O THR A 16 2.292 4.419 -1.057 1.00 0.00 O ATOM 257 CB THR A 16 -0.160 6.308 -0.155 1.00 0.00 C ATOM 258 OG1 THR A 16 -0.988 5.209 0.156 1.00 0.00 O ATOM 259 CG2 THR A 16 -1.026 7.549 -0.179 1.00 0.00 C ATOM 0 H THR A 16 0.055 4.123 -2.029 1.00 0.00 H new ATOM 0 HA THR A 16 0.628 6.994 -2.031 1.00 0.00 H new ATOM 0 HB THR A 16 0.615 6.445 0.599 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.804 5.528 0.596 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.526 7.663 0.783 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.404 8.423 -0.370 1.00 0.00 H new ATOM 0 HG23 THR A 16 -1.773 7.456 -0.967 1.00 0.00 H new ATOM 267 N LEU A 17 2.882 6.588 -1.007 1.00 0.00 N ATOM 268 CA LEU A 17 4.287 6.355 -0.678 1.00 0.00 C ATOM 269 C LEU A 17 4.680 7.188 0.545 1.00 0.00 C ATOM 270 O LEU A 17 4.512 8.407 0.557 1.00 0.00 O ATOM 271 CB LEU A 17 5.201 6.670 -1.878 1.00 0.00 C ATOM 272 CG LEU A 17 5.370 8.151 -2.252 1.00 0.00 C ATOM 273 CD1 LEU A 17 4.028 8.865 -2.301 1.00 0.00 C ATOM 274 CD2 LEU A 17 6.324 8.848 -1.290 1.00 0.00 C ATOM 0 H LEU A 17 2.640 7.574 -1.100 1.00 0.00 H new ATOM 0 HA LEU A 17 4.417 5.299 -0.440 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.188 6.258 -1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.812 6.142 -2.749 1.00 0.00 H new ATOM 0 HG LEU A 17 5.804 8.195 -3.251 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.182 9.911 -2.568 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.390 8.390 -3.046 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.549 8.807 -1.324 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.428 9.895 -1.575 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.929 8.785 -0.276 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.299 8.363 -1.330 1.00 0.00 H new ATOM 286 N THR A 18 5.173 6.523 1.587 1.00 0.00 N ATOM 287 CA THR A 18 5.556 7.212 2.819 1.00 0.00 C ATOM 288 C THR A 18 6.864 6.668 3.390 1.00 0.00 C ATOM 289 O THR A 18 7.203 5.502 3.186 1.00 0.00 O ATOM 290 CB THR A 18 4.433 7.096 3.860 1.00 0.00 C ATOM 291 OG1 THR A 18 4.400 8.246 4.686 1.00 0.00 O ATOM 292 CG2 THR A 18 4.551 5.886 4.770 1.00 0.00 C ATOM 0 H THR A 18 5.317 5.513 1.604 1.00 0.00 H new ATOM 0 HA THR A 18 5.715 8.262 2.575 1.00 0.00 H new ATOM 0 HB THR A 18 3.520 6.991 3.274 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.678 8.157 5.342 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.720 5.879 5.475 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.526 4.976 4.170 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.492 5.934 5.319 1.00 0.00 H new ATOM 300 N LYS A 19 7.589 7.518 4.126 1.00 0.00 N ATOM 301 CA LYS A 19 8.846 7.107 4.751 1.00 0.00 C ATOM 302 C LYS A 19 8.643 5.783 5.479 1.00 0.00 C ATOM 303 O LYS A 19 7.692 5.632 6.246 1.00 0.00 O ATOM 304 CB LYS A 19 9.335 8.176 5.731 1.00 0.00 C ATOM 305 CG LYS A 19 9.531 9.541 5.097 1.00 0.00 C ATOM 306 CD LYS A 19 10.853 9.622 4.349 1.00 0.00 C ATOM 307 CE LYS A 19 12.037 9.386 5.275 1.00 0.00 C ATOM 308 NZ LYS A 19 13.016 10.509 5.228 1.00 0.00 N ATOM 0 H LYS A 19 7.327 8.488 4.301 1.00 0.00 H new ATOM 0 HA LYS A 19 9.602 6.982 3.975 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.618 8.264 6.547 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.278 7.850 6.170 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.710 9.746 4.410 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.500 10.310 5.869 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.864 8.883 3.548 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.947 10.602 3.880 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.679 9.260 6.297 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.536 8.458 4.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.806 10.308 5.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.378 10.613 4.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.547 11.391 5.519 1.00 0.00 H new ATOM 322 N ALA A 20 9.503 4.811 5.204 1.00 0.00 N ATOM 323 CA ALA A 20 9.360 3.493 5.811 1.00 0.00 C ATOM 324 C ALA A 20 10.559 3.064 6.644 1.00 0.00 C ATOM 325 O ALA A 20 10.641 1.911 7.056 1.00 0.00 O ATOM 326 CB ALA A 20 9.103 2.475 4.724 1.00 0.00 C ATOM 0 H ALA A 20 10.298 4.907 4.572 1.00 0.00 H new ATOM 0 HA ALA A 20 8.519 3.554 6.502 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.995 1.486 5.170 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.188 2.735 4.191 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.940 2.469 4.026 1.00 0.00 H new ATOM 332 N VAL A 21 11.476 3.981 6.892 1.00 0.00 N ATOM 333 CA VAL A 21 12.668 3.675 7.684 1.00 0.00 C ATOM 334 C VAL A 21 13.456 2.504 7.085 1.00 0.00 C ATOM 335 O VAL A 21 14.544 2.693 6.543 1.00 0.00 O ATOM 336 CB VAL A 21 12.302 3.341 9.143 1.00 0.00 C ATOM 337 CG1 VAL A 21 13.556 3.204 9.992 1.00 0.00 C ATOM 338 CG2 VAL A 21 11.374 4.401 9.715 1.00 0.00 C ATOM 0 H VAL A 21 11.425 4.944 6.560 1.00 0.00 H new ATOM 0 HA VAL A 21 13.292 4.569 7.667 1.00 0.00 H new ATOM 0 HB VAL A 21 11.778 2.385 9.157 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.276 2.968 11.019 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.180 2.404 9.593 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.112 4.141 9.974 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.126 4.149 10.746 1.00 0.00 H new ATOM 0 HG22 VAL A 21 11.870 5.371 9.688 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.461 4.443 9.122 1.00 0.00 H new ATOM 348 N ASP A 22 12.897 1.297 7.181 1.00 0.00 N ATOM 349 CA ASP A 22 13.539 0.105 6.649 1.00 0.00 C ATOM 350 C ASP A 22 12.610 -0.616 5.669 1.00 0.00 C ATOM 351 O ASP A 22 11.672 -0.023 5.134 1.00 0.00 O ATOM 352 CB ASP A 22 13.937 -0.833 7.791 1.00 0.00 C ATOM 353 CG ASP A 22 15.294 -1.473 7.569 1.00 0.00 C ATOM 354 OD1 ASP A 22 16.244 -0.742 7.220 1.00 0.00 O ATOM 355 OD2 ASP A 22 15.405 -2.704 7.744 1.00 0.00 O ATOM 0 H ASP A 22 11.996 1.124 7.626 1.00 0.00 H new ATOM 0 HA ASP A 22 14.438 0.407 6.111 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.950 -0.275 8.727 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.183 -1.613 7.896 1.00 0.00 H new ATOM 360 N ALA A 23 12.881 -1.896 5.438 1.00 0.00 N ATOM 361 CA ALA A 23 12.078 -2.701 4.520 1.00 0.00 C ATOM 362 C ALA A 23 10.855 -3.295 5.211 1.00 0.00 C ATOM 363 O ALA A 23 9.723 -2.888 4.946 1.00 0.00 O ATOM 364 CB ALA A 23 12.927 -3.805 3.911 1.00 0.00 C ATOM 0 H ALA A 23 13.652 -2.401 5.874 1.00 0.00 H new ATOM 0 HA ALA A 23 11.721 -2.043 3.727 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.318 -4.398 3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.760 -3.364 3.363 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.313 -4.446 4.703 1.00 0.00 H new ATOM 370 N GLU A 24 11.085 -4.257 6.104 1.00 0.00 N ATOM 371 CA GLU A 24 9.994 -4.897 6.836 1.00 0.00 C ATOM 372 C GLU A 24 9.180 -3.862 7.599 1.00 0.00 C ATOM 373 O GLU A 24 8.020 -4.088 7.937 1.00 0.00 O ATOM 374 CB GLU A 24 10.532 -5.946 7.804 1.00 0.00 C ATOM 375 CG GLU A 24 11.536 -6.899 7.175 1.00 0.00 C ATOM 376 CD GLU A 24 10.976 -8.294 6.982 1.00 0.00 C ATOM 377 OE1 GLU A 24 9.746 -8.419 6.798 1.00 0.00 O ATOM 378 OE2 GLU A 24 11.764 -9.261 7.014 1.00 0.00 O ATOM 0 H GLU A 24 12.014 -4.609 6.337 1.00 0.00 H new ATOM 0 HA GLU A 24 9.348 -5.390 6.109 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.002 -5.442 8.648 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.697 -6.523 8.202 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.852 -6.502 6.210 1.00 0.00 H new ATOM 0 HG3 GLU A 24 12.424 -6.952 7.805 1.00 0.00 H new ATOM 385 N THR A 25 9.791 -2.709 7.825 1.00 0.00 N ATOM 386 CA THR A 25 9.133 -1.609 8.495 1.00 0.00 C ATOM 387 C THR A 25 8.133 -1.028 7.524 1.00 0.00 C ATOM 388 O THR A 25 7.018 -0.678 7.888 1.00 0.00 O ATOM 389 CB THR A 25 10.141 -0.547 8.933 1.00 0.00 C ATOM 390 OG1 THR A 25 11.145 -1.118 9.754 1.00 0.00 O ATOM 391 CG2 THR A 25 9.512 0.594 9.703 1.00 0.00 C ATOM 0 H THR A 25 10.753 -2.515 7.548 1.00 0.00 H new ATOM 0 HA THR A 25 8.635 -1.961 9.398 1.00 0.00 H new ATOM 0 HB THR A 25 10.563 -0.151 8.010 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.782 -0.423 10.023 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.283 1.312 9.984 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.767 1.087 9.079 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.033 0.206 10.602 1.00 0.00 H new ATOM 399 N ALA A 26 8.527 -1.001 6.256 1.00 0.00 N ATOM 400 CA ALA A 26 7.644 -0.545 5.211 1.00 0.00 C ATOM 401 C ALA A 26 6.602 -1.622 4.987 1.00 0.00 C ATOM 402 O ALA A 26 5.499 -1.363 4.513 1.00 0.00 O ATOM 403 CB ALA A 26 8.422 -0.273 3.934 1.00 0.00 C ATOM 0 H ALA A 26 9.451 -1.290 5.936 1.00 0.00 H new ATOM 0 HA ALA A 26 7.163 0.389 5.501 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.738 0.070 3.157 1.00 0.00 H new ATOM 0 HB2 ALA A 26 9.173 0.495 4.122 1.00 0.00 H new ATOM 0 HB3 ALA A 26 8.914 -1.189 3.606 1.00 0.00 H new ATOM 409 N ARG A 27 6.976 -2.843 5.364 1.00 0.00 N ATOM 410 CA ARG A 27 6.098 -3.990 5.240 1.00 0.00 C ATOM 411 C ARG A 27 5.072 -3.988 6.354 1.00 0.00 C ATOM 412 O ARG A 27 3.898 -4.238 6.112 1.00 0.00 O ATOM 413 CB ARG A 27 6.914 -5.288 5.275 1.00 0.00 C ATOM 414 CG ARG A 27 6.088 -6.531 4.995 1.00 0.00 C ATOM 415 CD ARG A 27 5.572 -6.542 3.567 1.00 0.00 C ATOM 416 NE ARG A 27 4.834 -7.766 3.260 1.00 0.00 N ATOM 417 CZ ARG A 27 4.614 -8.211 2.024 1.00 0.00 C ATOM 418 NH1 ARG A 27 5.071 -7.536 0.977 1.00 0.00 N ATOM 419 NH2 ARG A 27 3.934 -9.333 1.836 1.00 0.00 N ATOM 0 H ARG A 27 7.891 -3.058 5.761 1.00 0.00 H new ATOM 0 HA ARG A 27 5.577 -3.929 4.285 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.717 -5.223 4.541 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.383 -5.386 6.254 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.694 -7.420 5.172 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.248 -6.575 5.688 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.925 -5.679 3.409 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.411 -6.442 2.878 1.00 0.00 H new ATOM 0 HE ARG A 27 4.466 -8.312 4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.594 -6.671 1.116 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.899 -7.882 0.033 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.580 -9.855 2.637 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.765 -9.674 0.890 1.00 0.00 H new ATOM 433 N ASN A 28 5.522 -3.708 7.572 1.00 0.00 N ATOM 434 CA ASN A 28 4.633 -3.688 8.731 1.00 0.00 C ATOM 435 C ASN A 28 4.074 -2.294 9.008 1.00 0.00 C ATOM 436 O ASN A 28 2.878 -2.133 9.224 1.00 0.00 O ATOM 437 CB ASN A 28 5.370 -4.203 9.968 1.00 0.00 C ATOM 438 CG ASN A 28 4.453 -4.358 11.165 1.00 0.00 C ATOM 439 OD1 ASN A 28 4.406 -3.494 12.041 1.00 0.00 O ATOM 440 ND2 ASN A 28 3.720 -5.464 11.209 1.00 0.00 N ATOM 0 H ASN A 28 6.496 -3.492 7.784 1.00 0.00 H new ATOM 0 HA ASN A 28 3.791 -4.341 8.502 1.00 0.00 H new ATOM 0 HB2 ASN A 28 5.830 -5.164 9.739 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.177 -3.515 10.219 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.085 -5.625 11.991 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.791 -6.153 10.460 1.00 0.00 H new ATOM 447 N ALA A 29 4.946 -1.294 9.023 1.00 0.00 N ATOM 448 CA ALA A 29 4.528 0.078 9.300 1.00 0.00 C ATOM 449 C ALA A 29 3.632 0.643 8.202 1.00 0.00 C ATOM 450 O ALA A 29 2.571 1.202 8.485 1.00 0.00 O ATOM 451 CB ALA A 29 5.745 0.973 9.481 1.00 0.00 C ATOM 0 H ALA A 29 5.945 -1.405 8.847 1.00 0.00 H new ATOM 0 HA ALA A 29 3.946 0.055 10.222 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.419 1.993 9.687 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.344 0.608 10.315 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.345 0.960 8.571 1.00 0.00 H new ATOM 457 N PHE A 30 4.068 0.520 6.955 1.00 0.00 N ATOM 458 CA PHE A 30 3.304 1.048 5.833 1.00 0.00 C ATOM 459 C PHE A 30 2.006 0.278 5.618 1.00 0.00 C ATOM 460 O PHE A 30 0.945 0.882 5.476 1.00 0.00 O ATOM 461 CB PHE A 30 4.152 1.026 4.557 1.00 0.00 C ATOM 462 CG PHE A 30 3.831 2.110 3.560 1.00 0.00 C ATOM 463 CD1 PHE A 30 3.126 3.253 3.917 1.00 0.00 C ATOM 464 CD2 PHE A 30 4.250 1.974 2.251 1.00 0.00 C ATOM 465 CE1 PHE A 30 2.851 4.232 2.981 1.00 0.00 C ATOM 466 CE2 PHE A 30 3.979 2.947 1.310 1.00 0.00 C ATOM 467 CZ PHE A 30 3.278 4.079 1.676 1.00 0.00 C ATOM 0 H PHE A 30 4.942 0.062 6.696 1.00 0.00 H new ATOM 0 HA PHE A 30 3.039 2.078 6.071 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.203 1.109 4.835 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.026 0.058 4.072 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.790 3.378 4.936 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.799 1.091 1.959 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.302 5.116 3.270 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.314 2.823 0.291 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.064 4.843 0.944 1.00 0.00 H new ATOM 477 N ILE A 31 2.083 -1.050 5.575 1.00 0.00 N ATOM 478 CA ILE A 31 0.907 -1.864 5.359 1.00 0.00 C ATOM 479 C ILE A 31 -0.259 -1.468 6.261 1.00 0.00 C ATOM 480 O ILE A 31 -1.413 -1.539 5.849 1.00 0.00 O ATOM 481 CB ILE A 31 1.245 -3.340 5.554 1.00 0.00 C ATOM 482 CG1 ILE A 31 0.149 -4.213 4.982 1.00 0.00 C ATOM 483 CG2 ILE A 31 1.497 -3.670 7.005 1.00 0.00 C ATOM 484 CD1 ILE A 31 0.703 -5.347 4.167 1.00 0.00 C ATOM 0 H ILE A 31 2.949 -1.577 5.687 1.00 0.00 H new ATOM 0 HA ILE A 31 0.587 -1.693 4.331 1.00 0.00 H new ATOM 0 HB ILE A 31 2.169 -3.543 5.013 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.458 -4.613 5.795 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.510 -3.607 4.360 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.734 -4.730 7.101 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.333 -3.076 7.373 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.606 -3.443 7.590 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.117 -5.948 3.775 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.288 -4.948 3.338 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.341 -5.969 4.795 1.00 0.00 H new ATOM 496 N GLN A 32 0.041 -1.050 7.485 1.00 0.00 N ATOM 497 CA GLN A 32 -1.009 -0.649 8.419 1.00 0.00 C ATOM 498 C GLN A 32 -1.735 0.584 7.908 1.00 0.00 C ATOM 499 O GLN A 32 -2.963 0.615 7.845 1.00 0.00 O ATOM 500 CB GLN A 32 -0.427 -0.360 9.803 1.00 0.00 C ATOM 501 CG GLN A 32 0.549 -1.416 10.281 1.00 0.00 C ATOM 502 CD GLN A 32 0.073 -2.132 11.529 1.00 0.00 C ATOM 503 OE1 GLN A 32 0.429 -1.757 12.647 1.00 0.00 O ATOM 504 NE2 GLN A 32 -0.734 -3.169 11.345 1.00 0.00 N ATOM 0 H GLN A 32 0.990 -0.980 7.853 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.716 -1.475 8.499 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.077 0.606 9.782 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.243 -0.278 10.522 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.706 -2.145 9.486 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.514 -0.949 10.481 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.003 -3.445 10.401 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.085 -3.691 12.148 1.00 0.00 H new ATOM 513 N SER A 33 -0.963 1.595 7.536 1.00 0.00 N ATOM 514 CA SER A 33 -1.526 2.833 7.021 1.00 0.00 C ATOM 515 C SER A 33 -2.057 2.622 5.616 1.00 0.00 C ATOM 516 O SER A 33 -3.145 3.084 5.275 1.00 0.00 O ATOM 517 CB SER A 33 -0.476 3.947 7.028 1.00 0.00 C ATOM 518 OG SER A 33 -0.336 4.508 8.322 1.00 0.00 O ATOM 0 H SER A 33 0.056 1.581 7.582 1.00 0.00 H new ATOM 0 HA SER A 33 -2.350 3.133 7.668 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.483 3.549 6.695 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.762 4.725 6.320 1.00 0.00 H new ATOM 0 HG SER A 33 0.341 5.216 8.300 1.00 0.00 H new ATOM 524 N LEU A 34 -1.293 1.899 4.808 1.00 0.00 N ATOM 525 CA LEU A 34 -1.704 1.606 3.449 1.00 0.00 C ATOM 526 C LEU A 34 -3.013 0.835 3.489 1.00 0.00 C ATOM 527 O LEU A 34 -3.923 1.086 2.703 1.00 0.00 O ATOM 528 CB LEU A 34 -0.590 0.833 2.720 1.00 0.00 C ATOM 529 CG LEU A 34 -1.007 -0.248 1.712 1.00 0.00 C ATOM 530 CD1 LEU A 34 -1.474 -1.507 2.418 1.00 0.00 C ATOM 531 CD2 LEU A 34 -2.080 0.255 0.787 1.00 0.00 C ATOM 0 H LEU A 34 -0.389 1.508 5.072 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.870 2.527 2.890 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.032 1.558 2.195 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.039 0.361 3.475 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.127 -0.493 1.118 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.762 -2.253 1.678 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.665 -1.900 3.034 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.331 -1.273 3.050 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.354 -0.533 0.085 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.956 0.544 1.368 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.709 1.119 0.236 1.00 0.00 H new ATOM 543 N LYS A 35 -3.123 -0.061 4.454 1.00 0.00 N ATOM 544 CA LYS A 35 -4.345 -0.819 4.628 1.00 0.00 C ATOM 545 C LYS A 35 -5.371 0.052 5.321 1.00 0.00 C ATOM 546 O LYS A 35 -6.574 -0.088 5.112 1.00 0.00 O ATOM 547 CB LYS A 35 -4.083 -2.086 5.426 1.00 0.00 C ATOM 548 CG LYS A 35 -3.436 -3.178 4.592 1.00 0.00 C ATOM 549 CD LYS A 35 -4.053 -4.539 4.874 1.00 0.00 C ATOM 550 CE LYS A 35 -3.009 -5.642 4.832 1.00 0.00 C ATOM 551 NZ LYS A 35 -3.630 -6.990 4.716 1.00 0.00 N ATOM 0 H LYS A 35 -2.385 -0.279 5.124 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.728 -1.119 3.652 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.438 -1.851 6.273 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.024 -2.455 5.834 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.545 -2.941 3.534 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.367 -3.212 4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.532 -4.527 5.853 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.832 -4.746 4.140 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.340 -5.477 3.988 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.399 -5.600 5.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.884 -7.715 4.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.249 -7.159 5.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.191 -7.040 3.842 1.00 0.00 H new ATOM 565 N ASP A 36 -4.880 0.986 6.128 1.00 0.00 N ATOM 566 CA ASP A 36 -5.762 1.914 6.818 1.00 0.00 C ATOM 567 C ASP A 36 -6.600 2.669 5.790 1.00 0.00 C ATOM 568 O ASP A 36 -7.720 3.095 6.072 1.00 0.00 O ATOM 569 CB ASP A 36 -4.958 2.899 7.668 1.00 0.00 C ATOM 570 CG ASP A 36 -5.834 3.693 8.617 1.00 0.00 C ATOM 571 OD1 ASP A 36 -7.053 3.782 8.365 1.00 0.00 O ATOM 572 OD2 ASP A 36 -5.299 4.227 9.611 1.00 0.00 O ATOM 0 H ASP A 36 -3.887 1.119 6.318 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.417 1.352 7.483 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.209 2.353 8.241 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.421 3.585 7.013 1.00 0.00 H new ATOM 577 N ASP A 37 -6.045 2.818 4.583 1.00 0.00 N ATOM 578 CA ASP A 37 -6.735 3.506 3.498 1.00 0.00 C ATOM 579 C ASP A 37 -7.500 2.514 2.624 1.00 0.00 C ATOM 580 O ASP A 37 -8.680 2.709 2.333 1.00 0.00 O ATOM 581 CB ASP A 37 -5.736 4.290 2.646 1.00 0.00 C ATOM 582 CG ASP A 37 -5.600 5.732 3.095 1.00 0.00 C ATOM 583 OD1 ASP A 37 -5.783 5.999 4.301 1.00 0.00 O ATOM 584 OD2 ASP A 37 -5.310 6.595 2.238 1.00 0.00 O ATOM 0 H ASP A 37 -5.119 2.469 4.337 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.450 4.201 3.938 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.762 3.804 2.694 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.054 4.265 1.604 1.00 0.00 H new ATOM 589 N GLY A 38 -6.817 1.449 2.207 1.00 0.00 N ATOM 590 CA GLY A 38 -7.445 0.442 1.368 1.00 0.00 C ATOM 591 C GLY A 38 -7.128 -0.972 1.823 1.00 0.00 C ATOM 592 O GLY A 38 -6.658 -1.796 1.040 1.00 0.00 O ATOM 0 H GLY A 38 -5.840 1.266 2.436 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.525 0.589 1.375 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.112 0.572 0.338 1.00 0.00 H new ATOM 596 N VAL A 39 -7.386 -1.244 3.099 1.00 0.00 N ATOM 597 CA VAL A 39 -7.125 -2.560 3.681 1.00 0.00 C ATOM 598 C VAL A 39 -7.747 -3.682 2.853 1.00 0.00 C ATOM 599 O VAL A 39 -7.131 -4.730 2.654 1.00 0.00 O ATOM 600 CB VAL A 39 -7.663 -2.655 5.132 1.00 0.00 C ATOM 601 CG1 VAL A 39 -8.963 -1.876 5.292 1.00 0.00 C ATOM 602 CG2 VAL A 39 -7.863 -4.108 5.535 1.00 0.00 C ATOM 0 H VAL A 39 -7.778 -0.567 3.754 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.042 -2.681 3.686 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.919 -2.208 5.792 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.315 -1.962 6.320 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.790 -0.826 5.054 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.716 -2.282 4.616 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.241 -4.154 6.556 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.580 -4.577 4.861 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.911 -4.636 5.476 1.00 0.00 H new ATOM 612 N GLN A 40 -8.979 -3.459 2.407 1.00 0.00 N ATOM 613 CA GLN A 40 -9.739 -4.444 1.618 1.00 0.00 C ATOM 614 C GLN A 40 -8.843 -5.296 0.722 1.00 0.00 C ATOM 615 O GLN A 40 -9.159 -6.450 0.431 1.00 0.00 O ATOM 616 CB GLN A 40 -10.779 -3.738 0.744 1.00 0.00 C ATOM 617 CG GLN A 40 -11.381 -2.495 1.379 1.00 0.00 C ATOM 618 CD GLN A 40 -12.616 -2.004 0.648 1.00 0.00 C ATOM 619 OE1 GLN A 40 -12.608 -1.873 -0.569 1.00 0.00 O ATOM 620 NE2 GLN A 40 -13.674 -1.737 1.402 1.00 0.00 N ATOM 0 H GLN A 40 -9.487 -2.591 2.579 1.00 0.00 H new ATOM 0 HA GLN A 40 -10.227 -5.103 2.335 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.315 -3.461 -0.203 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.581 -4.440 0.513 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -11.639 -2.710 2.416 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -10.634 -1.702 1.395 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -13.625 -1.864 2.413 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -14.537 -1.404 0.971 1.00 0.00 H new ATOM 629 N GLY A 41 -7.736 -4.719 0.283 1.00 0.00 N ATOM 630 CA GLY A 41 -6.823 -5.440 -0.585 1.00 0.00 C ATOM 631 C GLY A 41 -5.538 -5.850 0.109 1.00 0.00 C ATOM 632 O GLY A 41 -5.176 -5.299 1.148 1.00 0.00 O ATOM 0 H GLY A 41 -7.451 -3.766 0.510 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.322 -6.330 -0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.581 -4.816 -1.445 1.00 0.00 H new ATOM 636 N VAL A 42 -4.841 -6.808 -0.493 1.00 0.00 N ATOM 637 CA VAL A 42 -3.570 -7.292 0.039 1.00 0.00 C ATOM 638 C VAL A 42 -2.464 -6.982 -0.957 1.00 0.00 C ATOM 639 O VAL A 42 -2.662 -7.144 -2.162 1.00 0.00 O ATOM 640 CB VAL A 42 -3.606 -8.808 0.320 1.00 0.00 C ATOM 641 CG1 VAL A 42 -3.772 -9.593 -0.972 1.00 0.00 C ATOM 642 CG2 VAL A 42 -2.350 -9.243 1.059 1.00 0.00 C ATOM 0 H VAL A 42 -5.136 -7.267 -1.354 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.382 -6.786 0.986 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.467 -9.018 0.955 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.795 -10.660 -0.749 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.705 -9.303 -1.456 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.936 -9.379 -1.638 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.393 -10.315 1.249 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.474 -9.017 0.452 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.282 -8.709 2.007 1.00 0.00 H new ATOM 652 N TRP A 43 -1.319 -6.494 -0.486 1.00 0.00 N ATOM 653 CA TRP A 43 -0.258 -6.134 -1.417 1.00 0.00 C ATOM 654 C TRP A 43 0.824 -7.184 -1.605 1.00 0.00 C ATOM 655 O TRP A 43 1.061 -8.045 -0.760 1.00 0.00 O ATOM 656 CB TRP A 43 0.385 -4.794 -1.041 1.00 0.00 C ATOM 657 CG TRP A 43 1.328 -4.808 0.138 1.00 0.00 C ATOM 658 CD1 TRP A 43 2.059 -5.852 0.647 1.00 0.00 C ATOM 659 CD2 TRP A 43 1.656 -3.676 0.942 1.00 0.00 C ATOM 660 NE1 TRP A 43 2.812 -5.424 1.712 1.00 0.00 N ATOM 661 CE2 TRP A 43 2.580 -4.091 1.910 1.00 0.00 C ATOM 662 CE3 TRP A 43 1.250 -2.351 0.927 1.00 0.00 C ATOM 663 CZ2 TRP A 43 3.106 -3.215 2.855 1.00 0.00 C ATOM 664 CZ3 TRP A 43 1.769 -1.480 1.863 1.00 0.00 C ATOM 665 CH2 TRP A 43 2.686 -1.909 2.812 1.00 0.00 C ATOM 0 H TRP A 43 -1.107 -6.343 0.500 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.767 -6.053 -2.377 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.929 -4.421 -1.909 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.411 -4.080 -0.833 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.044 -6.862 0.266 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.442 -6.005 2.265 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.537 -2.005 0.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.818 -3.550 3.595 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.456 -0.446 1.857 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.076 -1.203 3.530 1.00 0.00 H new ATOM 676 N THR A 44 1.496 -7.038 -2.739 1.00 0.00 N ATOM 677 CA THR A 44 2.616 -7.872 -3.131 1.00 0.00 C ATOM 678 C THR A 44 3.745 -6.949 -3.556 1.00 0.00 C ATOM 679 O THR A 44 3.753 -6.441 -4.677 1.00 0.00 O ATOM 680 CB THR A 44 2.226 -8.815 -4.265 1.00 0.00 C ATOM 681 OG1 THR A 44 1.077 -8.339 -4.946 1.00 0.00 O ATOM 682 CG2 THR A 44 1.930 -10.209 -3.774 1.00 0.00 C ATOM 0 H THR A 44 1.269 -6.318 -3.426 1.00 0.00 H new ATOM 0 HA THR A 44 2.932 -8.498 -2.296 1.00 0.00 H new ATOM 0 HB THR A 44 3.083 -8.848 -4.937 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.846 -8.958 -5.670 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.657 -10.842 -4.618 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.814 -10.618 -3.285 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.104 -10.177 -3.063 1.00 0.00 H new ATOM 690 N TYR A 45 4.662 -6.678 -2.639 1.00 0.00 N ATOM 691 CA TYR A 45 5.751 -5.751 -2.916 1.00 0.00 C ATOM 692 C TYR A 45 7.006 -6.442 -3.431 1.00 0.00 C ATOM 693 O TYR A 45 7.324 -7.570 -3.051 1.00 0.00 O ATOM 694 CB TYR A 45 6.052 -4.909 -1.666 1.00 0.00 C ATOM 695 CG TYR A 45 7.513 -4.617 -1.393 1.00 0.00 C ATOM 696 CD1 TYR A 45 8.425 -5.629 -1.108 1.00 0.00 C ATOM 697 CD2 TYR A 45 7.971 -3.307 -1.412 1.00 0.00 C ATOM 698 CE1 TYR A 45 9.752 -5.340 -0.854 1.00 0.00 C ATOM 699 CE2 TYR A 45 9.295 -3.012 -1.155 1.00 0.00 C ATOM 700 CZ TYR A 45 10.182 -4.031 -0.877 1.00 0.00 C ATOM 701 OH TYR A 45 11.501 -3.739 -0.621 1.00 0.00 O ATOM 0 H TYR A 45 4.675 -7.083 -1.703 1.00 0.00 H new ATOM 0 HA TYR A 45 5.421 -5.095 -3.721 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.524 -3.960 -1.757 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.637 -5.423 -0.799 1.00 0.00 H new ATOM 0 HD1 TYR A 45 8.090 -6.656 -1.085 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.281 -2.506 -1.631 1.00 0.00 H new ATOM 0 HE1 TYR A 45 10.449 -6.136 -0.638 1.00 0.00 H new ATOM 0 HE2 TYR A 45 9.635 -1.987 -1.172 1.00 0.00 H new ATOM 0 HH TYR A 45 11.694 -2.821 -0.906 1.00 0.00 H new ATOM 711 N ASP A 46 7.721 -5.725 -4.292 1.00 0.00 N ATOM 712 CA ASP A 46 8.960 -6.210 -4.873 1.00 0.00 C ATOM 713 C ASP A 46 10.146 -5.516 -4.219 1.00 0.00 C ATOM 714 O ASP A 46 9.999 -4.454 -3.610 1.00 0.00 O ATOM 715 CB ASP A 46 8.969 -5.949 -6.377 1.00 0.00 C ATOM 716 CG ASP A 46 9.379 -7.171 -7.170 1.00 0.00 C ATOM 717 OD1 ASP A 46 10.567 -7.551 -7.102 1.00 0.00 O ATOM 718 OD2 ASP A 46 8.514 -7.749 -7.865 1.00 0.00 O ATOM 0 H ASP A 46 7.454 -4.791 -4.604 1.00 0.00 H new ATOM 0 HA ASP A 46 9.036 -7.283 -4.700 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.976 -5.629 -6.694 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.653 -5.129 -6.597 1.00 0.00 H new ATOM 723 N ASP A 47 11.322 -6.106 -4.371 1.00 0.00 N ATOM 724 CA ASP A 47 12.540 -5.542 -3.818 1.00 0.00 C ATOM 725 C ASP A 47 13.238 -4.737 -4.893 1.00 0.00 C ATOM 726 O ASP A 47 13.839 -3.693 -4.637 1.00 0.00 O ATOM 727 CB ASP A 47 13.449 -6.662 -3.325 1.00 0.00 C ATOM 728 CG ASP A 47 13.783 -6.538 -1.852 1.00 0.00 C ATOM 729 OD1 ASP A 47 12.929 -6.904 -1.017 1.00 0.00 O ATOM 730 OD2 ASP A 47 14.897 -6.073 -1.534 1.00 0.00 O ATOM 0 H ASP A 47 11.457 -6.981 -4.877 1.00 0.00 H new ATOM 0 HA ASP A 47 12.300 -4.893 -2.976 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.966 -7.622 -3.504 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.372 -6.657 -3.904 1.00 0.00 H new ATOM 735 N ALA A 48 13.125 -5.243 -6.106 1.00 0.00 N ATOM 736 CA ALA A 48 13.705 -4.611 -7.274 1.00 0.00 C ATOM 737 C ALA A 48 13.128 -3.215 -7.460 1.00 0.00 C ATOM 738 O ALA A 48 13.820 -2.291 -7.886 1.00 0.00 O ATOM 739 CB ALA A 48 13.401 -5.464 -8.483 1.00 0.00 C ATOM 0 H ALA A 48 12.625 -6.109 -6.309 1.00 0.00 H new ATOM 0 HA ALA A 48 14.784 -4.519 -7.146 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.831 -5.002 -9.372 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.831 -6.456 -8.346 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.321 -5.550 -8.605 1.00 0.00 H new ATOM 745 N THR A 49 11.846 -3.091 -7.151 1.00 0.00 N ATOM 746 CA THR A 49 11.141 -1.826 -7.286 1.00 0.00 C ATOM 747 C THR A 49 11.012 -1.120 -5.939 1.00 0.00 C ATOM 748 O THR A 49 11.144 0.101 -5.855 1.00 0.00 O ATOM 749 CB THR A 49 9.755 -2.065 -7.885 1.00 0.00 C ATOM 750 OG1 THR A 49 8.876 -2.599 -6.912 1.00 0.00 O ATOM 751 CG2 THR A 49 9.770 -3.015 -9.052 1.00 0.00 C ATOM 0 H THR A 49 11.270 -3.857 -6.803 1.00 0.00 H new ATOM 0 HA THR A 49 11.718 -1.184 -7.951 1.00 0.00 H new ATOM 0 HB THR A 49 9.416 -1.089 -8.233 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.040 -2.088 -6.911 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.756 -3.142 -9.431 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.405 -2.612 -9.841 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.160 -3.980 -8.730 1.00 0.00 H new ATOM 759 N LYS A 50 10.741 -1.900 -4.893 1.00 0.00 N ATOM 760 CA LYS A 50 10.577 -1.366 -3.540 1.00 0.00 C ATOM 761 C LYS A 50 9.184 -0.785 -3.384 1.00 0.00 C ATOM 762 O LYS A 50 8.981 0.256 -2.749 1.00 0.00 O ATOM 763 CB LYS A 50 11.624 -0.301 -3.240 1.00 0.00 C ATOM 764 CG LYS A 50 13.025 -0.687 -3.685 1.00 0.00 C ATOM 765 CD LYS A 50 13.862 -1.199 -2.521 1.00 0.00 C ATOM 766 CE LYS A 50 14.967 -0.220 -2.153 1.00 0.00 C ATOM 767 NZ LYS A 50 14.429 1.007 -1.503 1.00 0.00 N ATOM 0 H LYS A 50 10.630 -2.912 -4.957 1.00 0.00 H new ATOM 0 HA LYS A 50 10.712 -2.182 -2.830 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.338 0.628 -3.733 1.00 0.00 H new ATOM 0 HB3 LYS A 50 11.633 -0.103 -2.168 1.00 0.00 H new ATOM 0 HG2 LYS A 50 12.964 -1.456 -4.456 1.00 0.00 H new ATOM 0 HG3 LYS A 50 13.515 0.177 -4.134 1.00 0.00 H new ATOM 0 HD2 LYS A 50 13.220 -1.366 -1.656 1.00 0.00 H new ATOM 0 HD3 LYS A 50 14.300 -2.162 -2.783 1.00 0.00 H new ATOM 0 HE2 LYS A 50 15.674 -0.707 -1.481 1.00 0.00 H new ATOM 0 HE3 LYS A 50 15.520 0.057 -3.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 15.155 1.752 -1.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 13.589 1.335 -2.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 14.167 0.793 -0.520 1.00 0.00 H new ATOM 781 N THR A 51 8.231 -1.462 -3.994 1.00 0.00 N ATOM 782 CA THR A 51 6.848 -1.028 -3.960 1.00 0.00 C ATOM 783 C THR A 51 5.906 -2.201 -3.740 1.00 0.00 C ATOM 784 O THR A 51 6.214 -3.329 -4.112 1.00 0.00 O ATOM 785 CB THR A 51 6.510 -0.317 -5.265 1.00 0.00 C ATOM 786 OG1 THR A 51 7.267 -0.848 -6.337 1.00 0.00 O ATOM 787 CG2 THR A 51 6.774 1.170 -5.214 1.00 0.00 C ATOM 0 H THR A 51 8.391 -2.320 -4.522 1.00 0.00 H new ATOM 0 HA THR A 51 6.720 -0.341 -3.124 1.00 0.00 H new ATOM 0 HB THR A 51 5.443 -0.480 -5.417 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.198 -0.551 -6.259 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.514 1.619 -6.173 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.170 1.620 -4.426 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.830 1.345 -5.006 1.00 0.00 H new ATOM 795 N PHE A 52 4.747 -1.919 -3.149 1.00 0.00 N ATOM 796 CA PHE A 52 3.745 -2.946 -2.895 1.00 0.00 C ATOM 797 C PHE A 52 2.439 -2.583 -3.580 1.00 0.00 C ATOM 798 O PHE A 52 2.140 -1.409 -3.780 1.00 0.00 O ATOM 799 CB PHE A 52 3.506 -3.151 -1.385 1.00 0.00 C ATOM 800 CG PHE A 52 4.446 -2.396 -0.479 1.00 0.00 C ATOM 801 CD1 PHE A 52 4.559 -1.019 -0.553 1.00 0.00 C ATOM 802 CD2 PHE A 52 5.230 -3.077 0.443 1.00 0.00 C ATOM 803 CE1 PHE A 52 5.434 -0.339 0.267 1.00 0.00 C ATOM 804 CE2 PHE A 52 6.101 -2.402 1.265 1.00 0.00 C ATOM 805 CZ PHE A 52 6.207 -1.033 1.177 1.00 0.00 C ATOM 0 H PHE A 52 4.480 -0.985 -2.837 1.00 0.00 H new ATOM 0 HA PHE A 52 4.123 -3.883 -3.304 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.484 -2.853 -1.151 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.587 -4.215 -1.161 1.00 0.00 H new ATOM 0 HD1 PHE A 52 3.955 -0.471 -1.261 1.00 0.00 H new ATOM 0 HD2 PHE A 52 5.154 -4.152 0.515 1.00 0.00 H new ATOM 0 HE1 PHE A 52 5.515 0.736 0.198 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.702 -2.946 1.979 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.894 -0.502 1.819 1.00 0.00 H new ATOM 815 N THR A 53 1.665 -3.592 -3.950 1.00 0.00 N ATOM 816 CA THR A 53 0.397 -3.362 -4.614 1.00 0.00 C ATOM 817 C THR A 53 -0.737 -4.023 -3.834 1.00 0.00 C ATOM 818 O THR A 53 -0.951 -5.227 -3.954 1.00 0.00 O ATOM 819 CB THR A 53 0.458 -3.912 -6.044 1.00 0.00 C ATOM 820 OG1 THR A 53 1.170 -3.033 -6.894 1.00 0.00 O ATOM 821 CG2 THR A 53 -0.900 -4.149 -6.662 1.00 0.00 C ATOM 0 H THR A 53 1.894 -4.575 -3.801 1.00 0.00 H new ATOM 0 HA THR A 53 0.203 -2.290 -4.655 1.00 0.00 H new ATOM 0 HB THR A 53 0.966 -4.872 -5.954 1.00 0.00 H new ATOM 0 HG1 THR A 53 1.197 -3.405 -7.800 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.777 -4.538 -7.673 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.453 -4.871 -6.060 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.452 -3.210 -6.699 1.00 0.00 H new ATOM 829 N VAL A 54 -1.469 -3.236 -3.040 1.00 0.00 N ATOM 830 CA VAL A 54 -2.570 -3.781 -2.251 1.00 0.00 C ATOM 831 C VAL A 54 -3.773 -4.063 -3.142 1.00 0.00 C ATOM 832 O VAL A 54 -4.581 -3.184 -3.429 1.00 0.00 O ATOM 833 CB VAL A 54 -2.960 -2.841 -1.077 1.00 0.00 C ATOM 834 CG1 VAL A 54 -4.466 -2.803 -0.836 1.00 0.00 C ATOM 835 CG2 VAL A 54 -2.249 -3.269 0.193 1.00 0.00 C ATOM 0 H VAL A 54 -1.320 -2.233 -2.929 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.231 -4.720 -1.813 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.648 -1.835 -1.356 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.685 -2.132 -0.005 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -4.969 -2.445 -1.734 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.821 -3.805 -0.596 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.530 -2.603 1.009 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.535 -4.291 0.443 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.171 -3.221 0.040 1.00 0.00 H new ATOM 845 N GLN A 55 -3.863 -5.300 -3.594 1.00 0.00 N ATOM 846 CA GLN A 55 -4.936 -5.716 -4.467 1.00 0.00 C ATOM 847 C GLN A 55 -5.975 -6.541 -3.714 1.00 0.00 C ATOM 848 O GLN A 55 -5.645 -7.515 -3.037 1.00 0.00 O ATOM 849 CB GLN A 55 -4.342 -6.508 -5.633 1.00 0.00 C ATOM 850 CG GLN A 55 -5.268 -7.569 -6.206 1.00 0.00 C ATOM 851 CD GLN A 55 -4.743 -8.169 -7.495 1.00 0.00 C ATOM 852 OE1 GLN A 55 -4.209 -9.279 -7.505 1.00 0.00 O ATOM 853 NE2 GLN A 55 -4.890 -7.436 -8.593 1.00 0.00 N ATOM 0 H GLN A 55 -3.197 -6.038 -3.366 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.451 -4.835 -4.851 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -4.070 -5.813 -6.427 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.422 -6.988 -5.300 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.405 -8.362 -5.470 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.249 -7.130 -6.388 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -5.338 -6.521 -8.539 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.554 -7.788 -9.490 1.00 0.00 H new ATOM 862 N ALA A 56 -7.233 -6.140 -3.847 1.00 0.00 N ATOM 863 CA ALA A 56 -8.333 -6.834 -3.190 1.00 0.00 C ATOM 864 C ALA A 56 -9.097 -7.707 -4.179 1.00 0.00 C ATOM 865 O ALA A 56 -10.002 -7.177 -4.858 1.00 0.00 O ATOM 866 CB ALA A 56 -9.272 -5.834 -2.532 1.00 0.00 C ATOM 867 OXT ALA A 56 -8.785 -8.913 -4.268 1.00 0.00 O ATOM 0 H ALA A 56 -7.517 -5.335 -4.406 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.913 -7.481 -2.420 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -10.089 -6.367 -2.045 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.724 -5.254 -1.789 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.677 -5.163 -3.289 1.00 0.00 H new TER 873 ALA A 56