USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 425 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 -70:sc= 0.604 USER MOD Set 1.2: A 51 THR OG1 : rot 56:sc= 0.169 USER MOD Set 2.1: A 3 TYR OH : rot 30:sc= 0.35 USER MOD Set 2.2: A 50 LYS NZ :NH3+ -134:sc= 0.911 (180deg=-0.000977) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -175:sc= 0.367 (180deg=0.309) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -4.8! C(o=-4.8!,f=-12!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -143:sc= 0.863 (180deg=0.159) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0917 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 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 83:sc= 0.436 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.298 K(o=-0.3,f=-3.8!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc=-0.00895 K(o=-0.0089,f=-1.3) USER MOD Single : A 37 ASN : amide:sc= 0.246 X(o=0.25,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc=-0.00916 USER MOD Single : A 45 TYR OH : rot -139:sc= -0.153 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.166 -13.972 -5.106 1.00 0.00 N ATOM 2 CA MET A 1 -0.865 -13.779 -3.663 1.00 0.00 C ATOM 3 C MET A 1 -1.600 -12.570 -3.095 1.00 0.00 C ATOM 4 O MET A 1 -1.902 -11.618 -3.819 1.00 0.00 O ATOM 5 CB MET A 1 0.643 -13.606 -3.487 1.00 0.00 C ATOM 6 CG MET A 1 1.463 -14.732 -4.098 1.00 0.00 C ATOM 7 SD MET A 1 3.036 -14.982 -3.255 1.00 0.00 S ATOM 8 CE MET A 1 2.528 -16.032 -1.897 1.00 0.00 C ATOM 0 H1 MET A 1 -0.719 -14.850 -5.440 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.195 -14.035 -5.240 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.795 -13.166 -5.649 1.00 0.00 H new ATOM 0 HA MET A 1 -1.207 -14.658 -3.116 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.947 -12.661 -3.938 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.870 -13.539 -2.423 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.886 -15.656 -4.064 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.650 -14.511 -5.149 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.394 -16.275 -1.281 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.787 -15.510 -1.291 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.093 -16.951 -2.290 1.00 0.00 H new ATOM 20 N GLN A 2 -1.832 -12.587 -1.786 1.00 0.00 N ATOM 21 CA GLN A 2 -2.468 -11.470 -1.102 1.00 0.00 C ATOM 22 C GLN A 2 -1.356 -10.541 -0.548 1.00 0.00 C ATOM 23 O GLN A 2 -0.407 -10.992 0.096 1.00 0.00 O ATOM 24 CB GLN A 2 -3.335 -11.963 0.061 1.00 0.00 C ATOM 25 CG GLN A 2 -3.954 -10.841 0.878 1.00 0.00 C ATOM 26 CD GLN A 2 -4.439 -11.308 2.237 1.00 0.00 C ATOM 27 OE1 GLN A 2 -5.227 -12.248 2.340 1.00 0.00 O ATOM 28 NE2 GLN A 2 -3.967 -10.652 3.291 1.00 0.00 N ATOM 0 H GLN A 2 -1.587 -13.367 -1.176 1.00 0.00 H new ATOM 0 HA GLN A 2 -3.108 -10.937 -1.805 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.130 -12.596 -0.333 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -2.727 -12.586 0.717 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -3.220 -10.046 1.012 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.790 -10.413 0.325 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.315 -9.878 3.160 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -4.256 -10.922 4.231 1.00 0.00 H new ATOM 37 N TYR A 3 -1.542 -9.215 -0.775 1.00 0.00 N ATOM 38 CA TYR A 3 -0.652 -8.131 -0.289 1.00 0.00 C ATOM 39 C TYR A 3 -1.456 -7.192 0.622 1.00 0.00 C ATOM 40 O TYR A 3 -2.663 -7.012 0.442 1.00 0.00 O ATOM 41 CB TYR A 3 -0.029 -7.333 -1.439 1.00 0.00 C ATOM 42 CG TYR A 3 0.853 -8.167 -2.341 1.00 0.00 C ATOM 43 CD1 TYR A 3 0.303 -9.087 -3.226 1.00 0.00 C ATOM 44 CD2 TYR A 3 2.237 -8.037 -2.307 1.00 0.00 C ATOM 45 CE1 TYR A 3 1.106 -9.853 -4.051 1.00 0.00 C ATOM 46 CE2 TYR A 3 3.045 -8.799 -3.129 1.00 0.00 C ATOM 47 CZ TYR A 3 2.476 -9.704 -3.998 1.00 0.00 C ATOM 48 OH TYR A 3 3.278 -10.467 -4.816 1.00 0.00 O ATOM 0 H TYR A 3 -2.333 -8.863 -1.314 1.00 0.00 H new ATOM 0 HA TYR A 3 0.167 -8.590 0.265 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.825 -6.886 -2.034 1.00 0.00 H new ATOM 0 HB3 TYR A 3 0.559 -6.513 -1.026 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.770 -9.206 -3.270 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.688 -7.329 -1.627 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.663 -10.564 -4.733 1.00 0.00 H new ATOM 0 HE2 TYR A 3 4.118 -8.686 -3.090 1.00 0.00 H new ATOM 0 HH TYR A 3 2.796 -10.676 -5.643 1.00 0.00 H new ATOM 58 N LYS A 4 -0.763 -6.593 1.599 1.00 0.00 N ATOM 59 CA LYS A 4 -1.372 -5.676 2.537 1.00 0.00 C ATOM 60 C LYS A 4 -0.737 -4.293 2.439 1.00 0.00 C ATOM 61 O LYS A 4 0.472 -4.168 2.266 1.00 0.00 O ATOM 62 CB LYS A 4 -1.219 -6.202 3.965 1.00 0.00 C ATOM 63 CG LYS A 4 -1.897 -5.329 5.010 1.00 0.00 C ATOM 64 CD LYS A 4 -1.566 -5.790 6.420 1.00 0.00 C ATOM 65 CE LYS A 4 -2.212 -7.131 6.733 1.00 0.00 C ATOM 66 NZ LYS A 4 -1.719 -7.698 8.018 1.00 0.00 N ATOM 0 H LYS A 4 0.235 -6.739 1.751 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.430 -5.596 2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.634 -7.208 4.019 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.158 -6.282 4.203 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.581 -4.294 4.881 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.977 -5.354 4.862 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.485 -5.870 6.534 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.907 -5.044 7.138 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.294 -7.010 6.781 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.005 -7.831 5.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.183 -8.612 8.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.690 -7.837 7.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.939 -7.042 8.794 1.00 0.00 H new ATOM 80 N LEU A 5 -1.554 -3.268 2.649 1.00 0.00 N ATOM 81 CA LEU A 5 -1.070 -1.889 2.688 1.00 0.00 C ATOM 82 C LEU A 5 -1.458 -1.344 4.064 1.00 0.00 C ATOM 83 O LEU A 5 -2.641 -1.300 4.406 1.00 0.00 O ATOM 84 CB LEU A 5 -1.735 -1.030 1.608 1.00 0.00 C ATOM 85 CG LEU A 5 -1.416 0.464 1.678 1.00 0.00 C ATOM 86 CD1 LEU A 5 0.031 0.720 1.290 1.00 0.00 C ATOM 87 CD2 LEU A 5 -2.359 1.252 0.782 1.00 0.00 C ATOM 0 H LEU A 5 -2.559 -3.364 2.796 1.00 0.00 H new ATOM 0 HA LEU A 5 0.005 -1.861 2.511 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.432 -1.405 0.630 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.815 -1.158 1.678 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.558 0.799 2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.239 1.788 1.346 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.691 0.186 1.973 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.202 0.370 0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.118 2.313 0.844 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.249 0.914 -0.249 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.387 1.094 1.108 1.00 0.00 H new ATOM 99 N VAL A 6 -0.483 -0.817 4.801 1.00 0.00 N ATOM 100 CA VAL A 6 -0.679 -0.143 6.052 1.00 0.00 C ATOM 101 C VAL A 6 -0.512 1.349 5.775 1.00 0.00 C ATOM 102 O VAL A 6 0.532 1.774 5.268 1.00 0.00 O ATOM 103 CB VAL A 6 0.291 -0.587 7.165 1.00 0.00 C ATOM 104 CG1 VAL A 6 0.049 0.211 8.438 1.00 0.00 C ATOM 105 CG2 VAL A 6 0.157 -2.079 7.428 1.00 0.00 C ATOM 0 H VAL A 6 0.497 -0.857 4.520 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.671 -0.392 6.428 1.00 0.00 H new ATOM 0 HB VAL A 6 1.310 -0.391 6.831 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.744 -0.118 9.211 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.204 1.271 8.238 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.974 0.052 8.778 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.850 -2.373 8.217 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.863 -2.303 7.739 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.389 -2.631 6.517 1.00 0.00 H new ATOM 115 N ILE A 7 -1.509 2.140 6.128 1.00 0.00 N ATOM 116 CA ILE A 7 -1.423 3.597 5.928 1.00 0.00 C ATOM 117 C ILE A 7 -1.229 4.254 7.303 1.00 0.00 C ATOM 118 O ILE A 7 -2.141 4.254 8.133 1.00 0.00 O ATOM 119 CB ILE A 7 -2.685 4.211 5.290 1.00 0.00 C ATOM 120 CG1 ILE A 7 -2.925 3.610 3.904 1.00 0.00 C ATOM 121 CG2 ILE A 7 -2.554 5.725 5.204 1.00 0.00 C ATOM 122 CD1 ILE A 7 -4.245 4.018 3.288 1.00 0.00 C ATOM 0 H ILE A 7 -2.380 1.816 6.549 1.00 0.00 H new ATOM 0 HA ILE A 7 -0.593 3.777 5.245 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.543 3.977 5.920 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.115 3.913 3.241 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.888 2.523 3.977 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.453 6.143 4.751 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.427 6.137 6.205 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.688 5.981 4.594 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.347 3.555 2.307 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.063 3.691 3.930 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.278 5.102 3.182 1.00 0.00 H new ATOM 134 N ASN A 8 -0.053 4.850 7.511 1.00 0.00 N ATOM 135 CA ASN A 8 0.263 5.563 8.757 1.00 0.00 C ATOM 136 C ASN A 8 0.277 7.101 8.422 1.00 0.00 C ATOM 137 O ASN A 8 1.334 7.735 8.357 1.00 0.00 O ATOM 138 CB ASN A 8 1.583 5.029 9.310 1.00 0.00 C ATOM 139 CG ASN A 8 1.498 3.568 9.706 1.00 0.00 C ATOM 140 OD1 ASN A 8 0.936 2.749 8.978 1.00 0.00 O ATOM 141 ND2 ASN A 8 2.052 3.233 10.865 1.00 0.00 N ATOM 0 H ASN A 8 0.704 4.854 6.828 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.476 5.403 9.542 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.364 5.154 8.560 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.876 5.621 10.177 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.022 2.264 11.184 1.00 0.00 H new ATOM 0 HD22 ASN A 8 2.508 3.944 11.437 1.00 0.00 H new ATOM 148 N GLY A 9 -0.938 7.652 8.207 1.00 0.00 N ATOM 149 CA GLY A 9 -1.099 9.056 7.881 1.00 0.00 C ATOM 150 C GLY A 9 -1.318 9.950 9.092 1.00 0.00 C ATOM 151 O GLY A 9 -1.502 9.461 10.207 1.00 0.00 O ATOM 0 H GLY A 9 -1.813 7.131 8.257 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.214 9.398 7.345 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.945 9.166 7.203 1.00 0.00 H new ATOM 155 N LYS A 10 -1.312 11.255 8.857 1.00 0.00 N ATOM 156 CA LYS A 10 -1.534 12.250 9.939 1.00 0.00 C ATOM 157 C LYS A 10 -2.986 12.245 10.418 1.00 0.00 C ATOM 158 O LYS A 10 -3.289 12.389 11.602 1.00 0.00 O ATOM 159 CB LYS A 10 -1.159 13.642 9.422 1.00 0.00 C ATOM 160 CG LYS A 10 -1.184 14.715 10.497 1.00 0.00 C ATOM 161 CD LYS A 10 -0.179 15.818 10.212 1.00 0.00 C ATOM 162 CE LYS A 10 -0.663 16.744 9.107 1.00 0.00 C ATOM 163 NZ LYS A 10 0.171 17.972 9.006 1.00 0.00 N ATOM 0 H LYS A 10 -1.158 11.665 7.936 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.906 11.983 10.789 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.162 13.601 8.983 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.847 13.922 8.624 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.185 15.142 10.562 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.966 14.265 11.466 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.004 16.395 11.120 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.775 15.376 9.925 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.645 16.214 8.155 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.699 17.024 9.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.192 18.576 8.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.133 18.492 9.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.155 17.707 8.800 1.00 0.00 H new ATOM 177 N THR A 11 -3.854 12.127 9.433 1.00 0.00 N ATOM 178 CA THR A 11 -5.281 12.145 9.595 1.00 0.00 C ATOM 179 C THR A 11 -6.005 10.823 9.250 1.00 0.00 C ATOM 180 O THR A 11 -7.110 10.580 9.736 1.00 0.00 O ATOM 181 CB THR A 11 -5.949 13.322 8.883 1.00 0.00 C ATOM 182 OG1 THR A 11 -5.582 13.357 7.516 1.00 0.00 O ATOM 183 CG2 THR A 11 -5.598 14.664 9.488 1.00 0.00 C ATOM 0 H THR A 11 -3.565 12.012 8.462 1.00 0.00 H new ATOM 0 HA THR A 11 -5.400 12.276 10.671 1.00 0.00 H new ATOM 0 HB THR A 11 -7.020 13.158 8.999 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.021 14.116 7.079 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.105 15.456 8.936 1.00 0.00 H new ATOM 0 HG22 THR A 11 -5.916 14.688 10.530 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.520 14.817 9.434 1.00 0.00 H new ATOM 191 N LEU A 12 -5.370 9.967 8.452 1.00 0.00 N ATOM 192 CA LEU A 12 -5.954 8.676 8.107 1.00 0.00 C ATOM 193 C LEU A 12 -5.024 7.545 8.523 1.00 0.00 C ATOM 194 O LEU A 12 -3.863 7.508 8.115 1.00 0.00 O ATOM 195 CB LEU A 12 -6.227 8.577 6.603 1.00 0.00 C ATOM 196 CG LEU A 12 -6.837 7.252 6.140 1.00 0.00 C ATOM 197 CD1 LEU A 12 -8.174 7.012 6.822 1.00 0.00 C ATOM 198 CD2 LEU A 12 -6.997 7.242 4.626 1.00 0.00 C ATOM 0 H LEU A 12 -4.456 10.144 8.035 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.899 8.588 8.643 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.897 9.387 6.317 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.290 8.734 6.068 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.162 6.444 6.420 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.592 6.065 6.480 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.030 6.976 7.902 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.860 7.822 6.574 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.432 6.293 4.312 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.652 8.059 4.324 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.021 7.367 4.156 1.00 0.00 H new ATOM 210 N LYS A 13 -5.543 6.580 9.293 1.00 0.00 N ATOM 211 CA LYS A 13 -4.791 5.404 9.721 1.00 0.00 C ATOM 212 C LYS A 13 -5.663 4.170 9.370 1.00 0.00 C ATOM 213 O LYS A 13 -6.851 4.140 9.690 1.00 0.00 O ATOM 214 CB LYS A 13 -4.477 5.479 11.216 1.00 0.00 C ATOM 215 CG LYS A 13 -3.686 6.714 11.611 1.00 0.00 C ATOM 216 CD LYS A 13 -2.957 6.510 12.931 1.00 0.00 C ATOM 217 CE LYS A 13 -2.017 7.667 13.232 1.00 0.00 C ATOM 218 NZ LYS A 13 -0.803 7.636 12.368 1.00 0.00 N ATOM 0 H LYS A 13 -6.503 6.598 9.636 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.828 5.339 9.215 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.412 5.462 11.776 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.916 4.591 11.506 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.965 6.951 10.829 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.359 7.567 11.694 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.683 6.410 13.738 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.391 5.579 12.895 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.543 8.610 13.085 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.718 7.629 14.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.023 7.947 12.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.646 6.667 12.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.938 8.273 11.557 1.00 0.00 H new ATOM 232 N GLY A 14 -5.026 3.086 8.813 1.00 0.00 N ATOM 233 CA GLY A 14 -5.741 1.843 8.582 1.00 0.00 C ATOM 234 C GLY A 14 -4.949 0.845 7.769 1.00 0.00 C ATOM 235 O GLY A 14 -3.726 0.944 7.632 1.00 0.00 O ATOM 0 H GLY A 14 -4.045 3.075 8.533 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.000 1.396 9.542 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.677 2.060 8.068 1.00 0.00 H new ATOM 239 N GLU A 15 -5.679 -0.140 7.243 1.00 0.00 N ATOM 240 CA GLU A 15 -5.108 -1.216 6.458 1.00 0.00 C ATOM 241 C GLU A 15 -6.062 -1.612 5.331 1.00 0.00 C ATOM 242 O GLU A 15 -7.280 -1.582 5.512 1.00 0.00 O ATOM 243 CB GLU A 15 -4.835 -2.400 7.387 1.00 0.00 C ATOM 244 CG GLU A 15 -3.619 -2.207 8.278 1.00 0.00 C ATOM 245 CD GLU A 15 -3.947 -1.483 9.571 1.00 0.00 C ATOM 246 OE1 GLU A 15 -5.142 -1.423 9.931 1.00 0.00 O ATOM 247 OE2 GLU A 15 -3.010 -0.975 10.221 1.00 0.00 O ATOM 0 H GLU A 15 -6.691 -0.207 7.355 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.174 -0.893 6.000 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.711 -2.569 8.013 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.695 -3.298 6.786 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.187 -3.180 8.511 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.861 -1.644 7.734 1.00 0.00 H new ATOM 254 N THR A 16 -5.511 -2.122 4.223 1.00 0.00 N ATOM 255 CA THR A 16 -6.331 -2.681 3.156 1.00 0.00 C ATOM 256 C THR A 16 -5.525 -3.809 2.531 1.00 0.00 C ATOM 257 O THR A 16 -4.344 -3.990 2.822 1.00 0.00 O ATOM 258 CB THR A 16 -6.770 -1.659 2.107 1.00 0.00 C ATOM 259 OG1 THR A 16 -7.672 -2.243 1.184 1.00 0.00 O ATOM 260 CG2 THR A 16 -5.617 -1.074 1.316 1.00 0.00 C ATOM 0 H THR A 16 -4.507 -2.157 4.048 1.00 0.00 H new ATOM 0 HA THR A 16 -7.268 -3.042 3.580 1.00 0.00 H new ATOM 0 HB THR A 16 -7.245 -0.856 2.670 1.00 0.00 H new ATOM 0 HG1 THR A 16 -7.942 -1.573 0.522 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.000 -0.357 0.590 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.929 -0.570 1.995 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.092 -1.873 0.793 1.00 0.00 H new ATOM 268 N THR A 17 -6.190 -4.590 1.685 1.00 0.00 N ATOM 269 CA THR A 17 -5.572 -5.719 1.027 1.00 0.00 C ATOM 270 C THR A 17 -5.974 -5.739 -0.437 1.00 0.00 C ATOM 271 O THR A 17 -7.056 -5.282 -0.803 1.00 0.00 O ATOM 272 CB THR A 17 -6.000 -7.027 1.697 1.00 0.00 C ATOM 273 OG1 THR A 17 -7.391 -7.245 1.531 1.00 0.00 O ATOM 274 CG2 THR A 17 -5.704 -7.065 3.180 1.00 0.00 C ATOM 0 H THR A 17 -7.171 -4.452 1.442 1.00 0.00 H new ATOM 0 HA THR A 17 -4.489 -5.622 1.106 1.00 0.00 H new ATOM 0 HB THR A 17 -5.417 -7.806 1.206 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.644 -8.087 1.965 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.032 -8.019 3.592 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.632 -6.950 3.340 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.234 -6.253 3.678 1.00 0.00 H new ATOM 282 N THR A 18 -5.143 -6.382 -1.254 1.00 0.00 N ATOM 283 CA THR A 18 -5.459 -6.594 -2.656 1.00 0.00 C ATOM 284 C THR A 18 -4.864 -7.923 -3.093 1.00 0.00 C ATOM 285 O THR A 18 -3.880 -8.391 -2.517 1.00 0.00 O ATOM 286 CB THR A 18 -4.907 -5.510 -3.578 1.00 0.00 C ATOM 287 OG1 THR A 18 -5.553 -5.549 -4.840 1.00 0.00 O ATOM 288 CG2 THR A 18 -3.417 -5.628 -3.819 1.00 0.00 C ATOM 0 H THR A 18 -4.243 -6.765 -0.963 1.00 0.00 H new ATOM 0 HA THR A 18 -6.546 -6.574 -2.738 1.00 0.00 H new ATOM 0 HB THR A 18 -5.100 -4.568 -3.064 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.187 -4.846 -5.417 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.091 -4.827 -4.482 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.888 -5.551 -2.869 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.198 -6.592 -4.279 1.00 0.00 H new ATOM 296 N LYS A 19 -5.424 -8.503 -4.144 1.00 0.00 N ATOM 297 CA LYS A 19 -4.921 -9.734 -4.703 1.00 0.00 C ATOM 298 C LYS A 19 -4.129 -9.353 -5.971 1.00 0.00 C ATOM 299 O LYS A 19 -4.641 -8.599 -6.801 1.00 0.00 O ATOM 300 CB LYS A 19 -6.067 -10.696 -5.025 1.00 0.00 C ATOM 301 CG LYS A 19 -6.899 -11.077 -3.810 1.00 0.00 C ATOM 302 CD LYS A 19 -6.590 -12.488 -3.331 1.00 0.00 C ATOM 303 CE LYS A 19 -7.091 -13.535 -4.315 1.00 0.00 C ATOM 304 NZ LYS A 19 -8.521 -13.878 -4.084 1.00 0.00 N ATOM 0 H LYS A 19 -6.240 -8.128 -4.628 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.278 -10.254 -3.993 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.716 -10.238 -5.771 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.656 -11.601 -5.472 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.708 -10.370 -3.003 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.958 -11.001 -4.057 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.514 -12.600 -3.196 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.052 -12.652 -2.358 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.967 -13.165 -5.333 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.483 -14.436 -4.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.822 -14.594 -4.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.636 -14.255 -3.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.105 -13.024 -4.193 1.00 0.00 H new ATOM 318 N ALA A 20 -2.896 -9.869 -6.139 1.00 0.00 N ATOM 319 CA ALA A 20 -2.112 -9.575 -7.294 1.00 0.00 C ATOM 320 C ALA A 20 -1.135 -10.710 -7.627 1.00 0.00 C ATOM 321 O ALA A 20 -0.710 -11.447 -6.733 1.00 0.00 O ATOM 322 CB ALA A 20 -1.320 -8.284 -7.135 1.00 0.00 C ATOM 0 H ALA A 20 -2.443 -10.492 -5.470 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.824 -9.460 -8.111 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.738 -8.100 -8.038 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.007 -7.454 -6.971 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.647 -8.373 -6.282 1.00 0.00 H new ATOM 328 N VAL A 21 -0.718 -10.792 -8.897 1.00 0.00 N ATOM 329 CA VAL A 21 0.269 -11.758 -9.290 1.00 0.00 C ATOM 330 C VAL A 21 1.703 -11.483 -8.846 1.00 0.00 C ATOM 331 O VAL A 21 2.474 -12.423 -8.647 1.00 0.00 O ATOM 332 CB VAL A 21 0.248 -12.008 -10.810 1.00 0.00 C ATOM 333 CG1 VAL A 21 0.723 -10.774 -11.559 1.00 0.00 C ATOM 334 CG2 VAL A 21 1.102 -13.218 -11.164 1.00 0.00 C ATOM 0 H VAL A 21 -1.057 -10.197 -9.653 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.039 -12.650 -8.745 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.778 -12.216 -11.112 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.702 -10.969 -12.631 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.067 -9.934 -11.329 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.741 -10.533 -11.254 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.075 -13.379 -12.242 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.131 -13.042 -10.849 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.712 -14.100 -10.655 1.00 0.00 H new ATOM 344 N ASP A 22 2.076 -10.202 -8.677 1.00 0.00 N ATOM 345 CA ASP A 22 3.421 -9.857 -8.249 1.00 0.00 C ATOM 346 C ASP A 22 3.414 -8.540 -7.434 1.00 0.00 C ATOM 347 O ASP A 22 2.389 -7.854 -7.335 1.00 0.00 O ATOM 348 CB ASP A 22 4.338 -9.838 -9.475 1.00 0.00 C ATOM 349 CG ASP A 22 3.907 -8.807 -10.501 1.00 0.00 C ATOM 350 OD1 ASP A 22 3.298 -7.791 -10.105 1.00 0.00 O ATOM 351 OD2 ASP A 22 4.175 -9.019 -11.702 1.00 0.00 O ATOM 0 H ASP A 22 1.462 -9.402 -8.832 1.00 0.00 H new ATOM 0 HA ASP A 22 3.819 -10.608 -7.566 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.360 -9.627 -9.159 1.00 0.00 H new ATOM 0 HB3 ASP A 22 4.345 -10.826 -9.936 1.00 0.00 H new ATOM 356 N ALA A 23 4.568 -8.244 -6.779 1.00 0.00 N ATOM 357 CA ALA A 23 4.638 -7.092 -5.917 1.00 0.00 C ATOM 358 C ALA A 23 4.544 -5.800 -6.697 1.00 0.00 C ATOM 359 O ALA A 23 3.935 -4.834 -6.234 1.00 0.00 O ATOM 360 CB ALA A 23 5.912 -7.118 -5.086 1.00 0.00 C ATOM 0 H ALA A 23 5.429 -8.788 -6.845 1.00 0.00 H new ATOM 0 HA ALA A 23 3.780 -7.136 -5.246 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.945 -6.239 -4.442 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.927 -8.018 -4.472 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.778 -7.115 -5.748 1.00 0.00 H new ATOM 366 N GLU A 24 5.138 -5.752 -7.869 1.00 0.00 N ATOM 367 CA GLU A 24 5.098 -4.514 -8.670 1.00 0.00 C ATOM 368 C GLU A 24 3.683 -4.038 -9.084 1.00 0.00 C ATOM 369 O GLU A 24 3.327 -2.867 -8.947 1.00 0.00 O ATOM 370 CB GLU A 24 5.952 -4.717 -9.922 1.00 0.00 C ATOM 371 CG GLU A 24 6.027 -3.489 -10.814 1.00 0.00 C ATOM 372 CD GLU A 24 6.572 -3.801 -12.193 1.00 0.00 C ATOM 373 OE1 GLU A 24 7.810 -3.792 -12.355 1.00 0.00 O ATOM 374 OE2 GLU A 24 5.762 -4.051 -13.110 1.00 0.00 O ATOM 0 H GLU A 24 5.647 -6.527 -8.295 1.00 0.00 H new ATOM 0 HA GLU A 24 5.487 -3.725 -8.026 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.961 -4.999 -9.621 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.546 -5.549 -10.497 1.00 0.00 H new ATOM 0 HG2 GLU A 24 5.032 -3.054 -10.911 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.659 -2.738 -10.339 1.00 0.00 H new ATOM 381 N THR A 25 2.871 -5.029 -9.551 1.00 0.00 N ATOM 382 CA THR A 25 1.483 -4.704 -9.914 1.00 0.00 C ATOM 383 C THR A 25 0.727 -4.204 -8.660 1.00 0.00 C ATOM 384 O THR A 25 0.012 -3.202 -8.737 1.00 0.00 O ATOM 385 CB THR A 25 0.787 -5.887 -10.591 1.00 0.00 C ATOM 386 OG1 THR A 25 1.470 -6.257 -11.777 1.00 0.00 O ATOM 387 CG2 THR A 25 -0.654 -5.605 -10.957 1.00 0.00 C ATOM 0 H THR A 25 3.143 -6.004 -9.676 1.00 0.00 H new ATOM 0 HA THR A 25 1.483 -3.901 -10.651 1.00 0.00 H new ATOM 0 HB THR A 25 0.805 -6.693 -9.857 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.227 -6.837 -11.551 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.087 -6.485 -11.433 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.218 -5.365 -10.056 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.696 -4.762 -11.647 1.00 0.00 H new ATOM 395 N ALA A 26 0.930 -4.854 -7.483 1.00 0.00 N ATOM 396 CA ALA A 26 0.286 -4.366 -6.224 1.00 0.00 C ATOM 397 C ALA A 26 0.767 -2.920 -6.003 1.00 0.00 C ATOM 398 O ALA A 26 0.044 -2.143 -5.364 1.00 0.00 O ATOM 399 CB ALA A 26 0.632 -5.264 -5.046 1.00 0.00 C ATOM 0 H ALA A 26 1.510 -5.686 -7.375 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.800 -4.391 -6.309 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.150 -4.884 -4.145 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.282 -6.277 -5.245 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.712 -5.275 -4.902 1.00 0.00 H new ATOM 405 N GLU A 27 1.934 -2.542 -6.490 1.00 0.00 N ATOM 406 CA GLU A 27 2.401 -1.177 -6.254 1.00 0.00 C ATOM 407 C GLU A 27 1.609 -0.154 -7.043 1.00 0.00 C ATOM 408 O GLU A 27 1.162 0.848 -6.476 1.00 0.00 O ATOM 409 CB GLU A 27 3.896 -1.028 -6.547 1.00 0.00 C ATOM 410 CG GLU A 27 4.448 0.345 -6.201 1.00 0.00 C ATOM 411 CD GLU A 27 5.816 0.593 -6.808 1.00 0.00 C ATOM 412 OE1 GLU A 27 5.915 0.634 -8.052 1.00 0.00 O ATOM 413 OE2 GLU A 27 6.788 0.745 -6.039 1.00 0.00 O ATOM 0 H GLU A 27 2.562 -3.133 -7.034 1.00 0.00 H new ATOM 0 HA GLU A 27 2.238 -0.981 -5.194 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.445 -1.784 -5.985 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.072 -1.226 -7.604 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.755 1.110 -6.551 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.512 0.445 -5.117 1.00 0.00 H new ATOM 420 N LYS A 28 1.372 -0.413 -8.312 1.00 0.00 N ATOM 421 CA LYS A 28 0.556 0.489 -9.144 1.00 0.00 C ATOM 422 C LYS A 28 -0.868 0.665 -8.589 1.00 0.00 C ATOM 423 O LYS A 28 -1.380 1.788 -8.544 1.00 0.00 O ATOM 424 CB LYS A 28 0.504 0.002 -10.593 1.00 0.00 C ATOM 425 CG LYS A 28 1.875 -0.220 -11.208 1.00 0.00 C ATOM 426 CD LYS A 28 1.771 -0.830 -12.597 1.00 0.00 C ATOM 427 CE LYS A 28 3.012 -0.540 -13.425 1.00 0.00 C ATOM 428 NZ LYS A 28 3.056 -1.363 -14.664 1.00 0.00 N ATOM 0 H LYS A 28 1.725 -1.235 -8.802 1.00 0.00 H new ATOM 0 HA LYS A 28 1.041 1.465 -9.118 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.059 -0.930 -10.634 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.041 0.731 -11.193 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.407 0.730 -11.265 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.462 -0.876 -10.565 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.632 -1.908 -12.513 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.892 -0.434 -13.105 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.033 0.517 -13.690 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.902 -0.736 -12.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.917 -1.136 -15.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.062 -2.372 -14.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.220 -1.157 -15.247 1.00 0.00 H new ATOM 442 N ALA A 29 -1.507 -0.438 -8.139 1.00 0.00 N ATOM 443 CA ALA A 29 -2.867 -0.333 -7.583 1.00 0.00 C ATOM 444 C ALA A 29 -2.863 0.480 -6.276 1.00 0.00 C ATOM 445 O ALA A 29 -3.704 1.362 -6.092 1.00 0.00 O ATOM 446 CB ALA A 29 -3.479 -1.702 -7.334 1.00 0.00 C ATOM 0 H ALA A 29 -1.116 -1.380 -8.150 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.477 0.184 -8.324 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -4.482 -1.583 -6.924 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.534 -2.252 -8.273 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.861 -2.254 -6.626 1.00 0.00 H new ATOM 452 N PHE A 30 -1.937 0.173 -5.351 1.00 0.00 N ATOM 453 CA PHE A 30 -1.872 0.874 -4.070 1.00 0.00 C ATOM 454 C PHE A 30 -1.525 2.347 -4.242 1.00 0.00 C ATOM 455 O PHE A 30 -2.080 3.173 -3.509 1.00 0.00 O ATOM 456 CB PHE A 30 -0.873 0.177 -3.144 1.00 0.00 C ATOM 457 CG PHE A 30 -1.347 -1.156 -2.635 1.00 0.00 C ATOM 458 CD1 PHE A 30 -2.614 -1.296 -2.088 1.00 0.00 C ATOM 459 CD2 PHE A 30 -0.525 -2.270 -2.703 1.00 0.00 C ATOM 460 CE1 PHE A 30 -3.050 -2.520 -1.619 1.00 0.00 C ATOM 461 CE2 PHE A 30 -0.956 -3.497 -2.236 1.00 0.00 C ATOM 462 CZ PHE A 30 -2.220 -3.622 -1.693 1.00 0.00 C ATOM 0 H PHE A 30 -1.230 -0.552 -5.471 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.862 0.836 -3.615 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.067 0.038 -3.677 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.665 0.827 -2.294 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.267 -0.438 -2.028 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.464 -2.178 -3.126 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.039 -2.615 -1.195 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.306 -4.357 -2.295 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.559 -4.580 -1.327 1.00 0.00 H new ATOM 472 N LYS A 31 -0.679 2.711 -5.208 1.00 0.00 N ATOM 473 CA LYS A 31 -0.393 4.142 -5.415 1.00 0.00 C ATOM 474 C LYS A 31 -1.659 4.870 -5.857 1.00 0.00 C ATOM 475 O LYS A 31 -1.881 6.016 -5.461 1.00 0.00 O ATOM 476 CB LYS A 31 0.749 4.359 -6.406 1.00 0.00 C ATOM 477 CG LYS A 31 2.122 4.060 -5.824 1.00 0.00 C ATOM 478 CD LYS A 31 3.201 4.912 -6.474 1.00 0.00 C ATOM 479 CE LYS A 31 4.589 4.472 -6.039 1.00 0.00 C ATOM 480 NZ LYS A 31 5.616 4.774 -7.073 1.00 0.00 N ATOM 0 H LYS A 31 -0.196 2.070 -5.838 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.064 4.561 -4.464 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.587 3.726 -7.279 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.727 5.392 -6.753 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.111 4.243 -4.750 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.356 3.005 -5.965 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.118 4.842 -7.559 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.049 5.959 -6.210 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.853 4.973 -5.108 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.583 3.401 -5.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.549 4.459 -6.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.378 4.276 -7.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.640 5.799 -7.250 1.00 0.00 H new ATOM 494 N GLN A 32 -2.514 4.207 -6.630 1.00 0.00 N ATOM 495 CA GLN A 32 -3.776 4.802 -7.066 1.00 0.00 C ATOM 496 C GLN A 32 -4.729 4.996 -5.892 1.00 0.00 C ATOM 497 O GLN A 32 -5.311 6.072 -5.730 1.00 0.00 O ATOM 498 CB GLN A 32 -4.423 3.966 -8.174 1.00 0.00 C ATOM 499 CG GLN A 32 -5.809 4.449 -8.570 1.00 0.00 C ATOM 500 CD GLN A 32 -5.766 5.697 -9.431 1.00 0.00 C ATOM 501 OE1 GLN A 32 -4.783 6.437 -9.424 1.00 0.00 O ATOM 502 NE2 GLN A 32 -6.838 5.937 -10.179 1.00 0.00 N ATOM 0 H GLN A 32 -2.357 3.258 -6.968 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.556 5.787 -7.477 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.778 3.980 -9.052 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.489 2.929 -7.844 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -6.326 3.656 -9.111 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -6.390 4.652 -7.670 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -7.631 5.296 -10.154 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.867 6.762 -10.778 1.00 0.00 H new ATOM 511 N TYR A 33 -4.881 3.975 -5.060 1.00 0.00 N ATOM 512 CA TYR A 33 -5.757 4.050 -3.881 1.00 0.00 C ATOM 513 C TYR A 33 -5.330 5.219 -2.967 1.00 0.00 C ATOM 514 O TYR A 33 -6.162 6.048 -2.582 1.00 0.00 O ATOM 515 CB TYR A 33 -5.686 2.724 -3.120 1.00 0.00 C ATOM 516 CG TYR A 33 -6.531 2.696 -1.866 1.00 0.00 C ATOM 517 CD1 TYR A 33 -6.101 3.317 -0.700 1.00 0.00 C ATOM 518 CD2 TYR A 33 -7.759 2.050 -1.850 1.00 0.00 C ATOM 519 CE1 TYR A 33 -6.871 3.294 0.447 1.00 0.00 C ATOM 520 CE2 TYR A 33 -8.536 2.021 -0.707 1.00 0.00 C ATOM 521 CZ TYR A 33 -8.088 2.645 0.439 1.00 0.00 C ATOM 522 OH TYR A 33 -8.859 2.619 1.578 1.00 0.00 O ATOM 0 H TYR A 33 -4.410 3.077 -5.174 1.00 0.00 H new ATOM 0 HA TYR A 33 -6.783 4.229 -4.202 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -6.006 1.918 -3.781 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.648 2.524 -2.853 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.149 3.826 -0.690 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -8.114 1.562 -2.746 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -6.522 3.782 1.345 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -9.489 1.513 -0.711 1.00 0.00 H new ATOM 0 HH TYR A 33 -9.685 2.122 1.402 1.00 0.00 H new ATOM 532 N ALA A 34 -4.044 5.323 -2.662 1.00 0.00 N ATOM 533 CA ALA A 34 -3.498 6.422 -1.843 1.00 0.00 C ATOM 534 C ALA A 34 -3.807 7.791 -2.431 1.00 0.00 C ATOM 535 O ALA A 34 -4.208 8.699 -1.704 1.00 0.00 O ATOM 536 CB ALA A 34 -1.996 6.282 -1.656 1.00 0.00 C ATOM 0 H ALA A 34 -3.340 4.652 -2.971 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.990 6.348 -0.873 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.626 7.108 -1.048 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.778 5.338 -1.157 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.505 6.300 -2.629 1.00 0.00 H new ATOM 542 N ASN A 35 -3.642 7.939 -3.743 1.00 0.00 N ATOM 543 CA ASN A 35 -3.939 9.228 -4.390 1.00 0.00 C ATOM 544 C ASN A 35 -5.440 9.577 -4.306 1.00 0.00 C ATOM 545 O ASN A 35 -5.782 10.728 -4.038 1.00 0.00 O ATOM 546 CB ASN A 35 -3.489 9.194 -5.852 1.00 0.00 C ATOM 547 CG ASN A 35 -1.978 9.232 -5.997 1.00 0.00 C ATOM 548 OD1 ASN A 35 -1.251 9.434 -5.023 1.00 0.00 O ATOM 549 ND2 ASN A 35 -1.497 9.038 -7.220 1.00 0.00 N ATOM 0 H ASN A 35 -3.313 7.206 -4.372 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.389 10.003 -3.857 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -3.874 8.291 -6.326 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.923 10.042 -6.382 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -0.490 9.053 -7.380 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -2.135 8.874 -7.999 1.00 0.00 H new ATOM 556 N ASP A 36 -6.340 8.592 -4.530 1.00 0.00 N ATOM 557 CA ASP A 36 -7.782 8.858 -4.463 1.00 0.00 C ATOM 558 C ASP A 36 -8.226 9.313 -3.062 1.00 0.00 C ATOM 559 O ASP A 36 -9.275 9.940 -2.916 1.00 0.00 O ATOM 560 CB ASP A 36 -8.610 7.664 -4.943 1.00 0.00 C ATOM 561 CG ASP A 36 -8.489 7.438 -6.437 1.00 0.00 C ATOM 562 OD1 ASP A 36 -8.228 8.417 -7.169 1.00 0.00 O ATOM 563 OD2 ASP A 36 -8.656 6.281 -6.879 1.00 0.00 O ATOM 0 H ASP A 36 -6.094 7.628 -4.754 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.972 9.685 -5.148 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.287 6.766 -4.416 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -9.657 7.825 -4.687 1.00 0.00 H new ATOM 568 N ASN A 37 -7.442 8.969 -2.034 1.00 0.00 N ATOM 569 CA ASN A 37 -7.804 9.329 -0.651 1.00 0.00 C ATOM 570 C ASN A 37 -6.932 10.441 -0.059 1.00 0.00 C ATOM 571 O ASN A 37 -7.156 10.822 1.093 1.00 0.00 O ATOM 572 CB ASN A 37 -7.762 8.092 0.248 1.00 0.00 C ATOM 573 CG ASN A 37 -8.952 7.177 0.030 1.00 0.00 C ATOM 574 OD1 ASN A 37 -9.982 7.313 0.690 1.00 0.00 O ATOM 575 ND2 ASN A 37 -8.813 6.236 -0.897 1.00 0.00 N ATOM 0 H ASN A 37 -6.568 8.451 -2.126 1.00 0.00 H new ATOM 0 HA ASN A 37 -8.819 9.723 -0.694 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -6.842 7.539 0.057 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.735 8.406 1.292 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.579 5.589 -1.086 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.941 6.160 -1.420 1.00 0.00 H new ATOM 582 N GLY A 38 -6.035 11.039 -0.830 1.00 0.00 N ATOM 583 CA GLY A 38 -5.271 12.180 -0.353 1.00 0.00 C ATOM 584 C GLY A 38 -4.067 11.903 0.534 1.00 0.00 C ATOM 585 O GLY A 38 -3.677 12.770 1.316 1.00 0.00 O ATOM 0 H GLY A 38 -5.820 10.753 -1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.926 12.740 -1.222 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -5.950 12.832 0.197 1.00 0.00 H new ATOM 589 N VAL A 39 -3.465 10.730 0.432 1.00 0.00 N ATOM 590 CA VAL A 39 -2.300 10.357 1.223 1.00 0.00 C ATOM 591 C VAL A 39 -1.072 10.389 0.336 1.00 0.00 C ATOM 592 O VAL A 39 -1.068 9.970 -0.821 1.00 0.00 O ATOM 593 CB VAL A 39 -2.478 8.975 1.884 1.00 0.00 C ATOM 594 CG1 VAL A 39 -1.229 8.584 2.661 1.00 0.00 C ATOM 595 CG2 VAL A 39 -3.700 8.966 2.792 1.00 0.00 C ATOM 0 H VAL A 39 -3.774 10.000 -0.210 1.00 0.00 H new ATOM 0 HA VAL A 39 -2.179 11.075 2.034 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.633 8.239 1.095 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.377 7.606 3.119 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.377 8.542 1.983 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.038 9.324 3.439 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.807 7.982 3.248 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -3.579 9.717 3.573 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.590 9.193 2.206 1.00 0.00 H new ATOM 605 N ASP A 40 -0.036 10.964 0.951 1.00 0.00 N ATOM 606 CA ASP A 40 1.222 11.133 0.249 1.00 0.00 C ATOM 607 C ASP A 40 2.440 10.997 1.183 1.00 0.00 C ATOM 608 O ASP A 40 2.495 11.443 2.331 1.00 0.00 O ATOM 609 CB ASP A 40 1.223 12.504 -0.432 1.00 0.00 C ATOM 610 CG ASP A 40 1.449 12.405 -1.929 1.00 0.00 C ATOM 611 OD1 ASP A 40 0.501 12.028 -2.650 1.00 0.00 O ATOM 612 OD2 ASP A 40 2.574 12.705 -2.381 1.00 0.00 O ATOM 0 H ASP A 40 -0.048 11.310 1.910 1.00 0.00 H new ATOM 0 HA ASP A 40 1.310 10.339 -0.493 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.272 13.001 -0.243 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.001 13.126 0.010 1.00 0.00 H new ATOM 617 N GLY A 41 3.342 10.213 0.564 1.00 0.00 N ATOM 618 CA GLY A 41 4.506 9.879 1.364 1.00 0.00 C ATOM 619 C GLY A 41 5.608 9.010 0.805 1.00 0.00 C ATOM 620 O GLY A 41 5.814 8.903 -0.403 1.00 0.00 O ATOM 0 H GLY A 41 3.294 9.839 -0.384 1.00 0.00 H new ATOM 0 HA2 GLY A 41 4.964 10.819 1.670 1.00 0.00 H new ATOM 0 HA3 GLY A 41 4.143 9.392 2.269 1.00 0.00 H new ATOM 624 N VAL A 42 6.327 8.399 1.753 1.00 0.00 N ATOM 625 CA VAL A 42 7.441 7.529 1.446 1.00 0.00 C ATOM 626 C VAL A 42 6.996 6.054 1.482 1.00 0.00 C ATOM 627 O VAL A 42 6.219 5.660 2.355 1.00 0.00 O ATOM 628 CB VAL A 42 8.610 7.786 2.424 1.00 0.00 C ATOM 629 CG1 VAL A 42 9.690 6.732 2.243 1.00 0.00 C ATOM 630 CG2 VAL A 42 9.189 9.176 2.261 1.00 0.00 C ATOM 0 H VAL A 42 6.144 8.501 2.751 1.00 0.00 H new ATOM 0 HA VAL A 42 7.792 7.749 0.438 1.00 0.00 H new ATOM 0 HB VAL A 42 8.213 7.718 3.437 1.00 0.00 H new ATOM 0 HG11 VAL A 42 10.507 6.925 2.938 1.00 0.00 H new ATOM 0 HG12 VAL A 42 9.272 5.745 2.440 1.00 0.00 H new ATOM 0 HG13 VAL A 42 10.067 6.769 1.221 1.00 0.00 H new ATOM 0 HG21 VAL A 42 10.008 9.314 2.967 1.00 0.00 H new ATOM 0 HG22 VAL A 42 9.563 9.298 1.244 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.414 9.918 2.454 1.00 0.00 H new ATOM 640 N TRP A 43 7.442 5.259 0.502 1.00 0.00 N ATOM 641 CA TRP A 43 7.031 3.854 0.403 1.00 0.00 C ATOM 642 C TRP A 43 8.140 2.879 0.770 1.00 0.00 C ATOM 643 O TRP A 43 9.281 3.022 0.332 1.00 0.00 O ATOM 644 CB TRP A 43 6.657 3.584 -1.055 1.00 0.00 C ATOM 645 CG TRP A 43 5.356 4.210 -1.456 1.00 0.00 C ATOM 646 CD1 TRP A 43 5.156 5.503 -1.848 1.00 0.00 C ATOM 647 CD2 TRP A 43 4.074 3.574 -1.499 1.00 0.00 C ATOM 648 NE1 TRP A 43 3.828 5.709 -2.134 1.00 0.00 N ATOM 649 CE2 TRP A 43 3.143 4.540 -1.927 1.00 0.00 C ATOM 650 CE3 TRP A 43 3.624 2.281 -1.218 1.00 0.00 C ATOM 651 CZ2 TRP A 43 1.790 4.252 -2.080 1.00 0.00 C ATOM 652 CZ3 TRP A 43 2.281 1.996 -1.371 1.00 0.00 C ATOM 653 CH2 TRP A 43 1.377 2.977 -1.799 1.00 0.00 C ATOM 0 H TRP A 43 8.084 5.563 -0.230 1.00 0.00 H new ATOM 0 HA TRP A 43 6.206 3.703 1.099 1.00 0.00 H new ATOM 0 HB2 TRP A 43 7.449 3.961 -1.702 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.600 2.507 -1.215 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.929 6.254 -1.922 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.419 6.589 -2.449 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.314 1.519 -0.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 1.091 5.007 -2.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.922 1.000 -1.157 1.00 0.00 H new ATOM 0 HH2 TRP A 43 0.333 2.723 -1.910 1.00 0.00 H new ATOM 664 N THR A 44 7.762 1.827 1.509 1.00 0.00 N ATOM 665 CA THR A 44 8.694 0.755 1.853 1.00 0.00 C ATOM 666 C THR A 44 7.995 -0.584 1.611 1.00 0.00 C ATOM 667 O THR A 44 6.768 -0.686 1.703 1.00 0.00 O ATOM 668 CB THR A 44 9.172 0.800 3.305 1.00 0.00 C ATOM 669 OG1 THR A 44 8.078 0.966 4.189 1.00 0.00 O ATOM 670 CG2 THR A 44 10.155 1.917 3.575 1.00 0.00 C ATOM 0 H THR A 44 6.819 1.699 1.877 1.00 0.00 H new ATOM 0 HA THR A 44 9.576 0.882 1.226 1.00 0.00 H new ATOM 0 HB THR A 44 9.674 -0.153 3.474 1.00 0.00 H new ATOM 0 HG1 THR A 44 8.405 0.991 5.113 1.00 0.00 H new ATOM 0 HG21 THR A 44 10.454 1.893 4.623 1.00 0.00 H new ATOM 0 HG22 THR A 44 11.034 1.789 2.943 1.00 0.00 H new ATOM 0 HG23 THR A 44 9.686 2.876 3.354 1.00 0.00 H new ATOM 678 N TYR A 45 8.791 -1.606 1.314 1.00 0.00 N ATOM 679 CA TYR A 45 8.299 -2.951 1.055 1.00 0.00 C ATOM 680 C TYR A 45 9.087 -4.008 1.795 1.00 0.00 C ATOM 681 O TYR A 45 10.317 -4.027 1.733 1.00 0.00 O ATOM 682 CB TYR A 45 8.327 -3.252 -0.447 1.00 0.00 C ATOM 683 CG TYR A 45 7.873 -4.652 -0.800 1.00 0.00 C ATOM 684 CD1 TYR A 45 6.718 -5.190 -0.247 1.00 0.00 C ATOM 685 CD2 TYR A 45 8.601 -5.436 -1.687 1.00 0.00 C ATOM 686 CE1 TYR A 45 6.302 -6.468 -0.567 1.00 0.00 C ATOM 687 CE2 TYR A 45 8.192 -6.715 -2.014 1.00 0.00 C ATOM 688 CZ TYR A 45 7.042 -7.226 -1.450 1.00 0.00 C ATOM 689 OH TYR A 45 6.632 -8.499 -1.771 1.00 0.00 O ATOM 0 H TYR A 45 9.805 -1.521 1.246 1.00 0.00 H new ATOM 0 HA TYR A 45 7.273 -2.984 1.421 1.00 0.00 H new ATOM 0 HB2 TYR A 45 7.691 -2.533 -0.964 1.00 0.00 H new ATOM 0 HB3 TYR A 45 9.341 -3.105 -0.818 1.00 0.00 H new ATOM 0 HD1 TYR A 45 6.135 -4.599 0.445 1.00 0.00 H new ATOM 0 HD2 TYR A 45 9.503 -5.039 -2.129 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.402 -6.871 -0.128 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.769 -7.310 -2.706 1.00 0.00 H new ATOM 0 HH TYR A 45 7.410 -9.093 -1.809 1.00 0.00 H new ATOM 699 N ASP A 46 8.387 -4.941 2.444 1.00 0.00 N ATOM 700 CA ASP A 46 8.993 -6.064 3.138 1.00 0.00 C ATOM 701 C ASP A 46 8.571 -7.350 2.432 1.00 0.00 C ATOM 702 O ASP A 46 7.416 -7.770 2.521 1.00 0.00 O ATOM 703 CB ASP A 46 8.559 -6.133 4.603 1.00 0.00 C ATOM 704 CG ASP A 46 9.167 -7.316 5.333 1.00 0.00 C ATOM 705 OD1 ASP A 46 10.330 -7.205 5.772 1.00 0.00 O ATOM 706 OD2 ASP A 46 8.483 -8.355 5.463 1.00 0.00 O ATOM 0 H ASP A 46 7.369 -4.931 2.499 1.00 0.00 H new ATOM 0 HA ASP A 46 10.075 -5.937 3.119 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.847 -5.211 5.108 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.472 -6.198 4.654 1.00 0.00 H new ATOM 711 N ASP A 47 9.497 -7.933 1.684 1.00 0.00 N ATOM 712 CA ASP A 47 9.198 -9.132 0.905 1.00 0.00 C ATOM 713 C ASP A 47 8.801 -10.331 1.763 1.00 0.00 C ATOM 714 O ASP A 47 8.085 -11.209 1.280 1.00 0.00 O ATOM 715 CB ASP A 47 10.384 -9.510 0.018 1.00 0.00 C ATOM 716 CG ASP A 47 10.044 -10.615 -0.965 1.00 0.00 C ATOM 717 OD1 ASP A 47 9.220 -10.371 -1.872 1.00 0.00 O ATOM 718 OD2 ASP A 47 10.602 -11.723 -0.828 1.00 0.00 O ATOM 0 H ASP A 47 10.457 -7.600 1.598 1.00 0.00 H new ATOM 0 HA ASP A 47 8.335 -8.879 0.289 1.00 0.00 H new ATOM 0 HB2 ASP A 47 10.718 -8.630 -0.531 1.00 0.00 H new ATOM 0 HB3 ASP A 47 11.216 -9.829 0.646 1.00 0.00 H new ATOM 723 N ALA A 48 9.283 -10.423 2.999 1.00 0.00 N ATOM 724 CA ALA A 48 8.965 -11.609 3.855 1.00 0.00 C ATOM 725 C ALA A 48 7.484 -11.655 4.272 1.00 0.00 C ATOM 726 O ALA A 48 6.902 -12.735 4.402 1.00 0.00 O ATOM 727 CB ALA A 48 9.836 -11.582 5.101 1.00 0.00 C ATOM 0 H ALA A 48 9.880 -9.723 3.439 1.00 0.00 H new ATOM 0 HA ALA A 48 9.167 -12.501 3.262 1.00 0.00 H new ATOM 0 HB1 ALA A 48 9.605 -12.445 5.725 1.00 0.00 H new ATOM 0 HB2 ALA A 48 10.886 -11.614 4.811 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.642 -10.667 5.661 1.00 0.00 H new ATOM 733 N THR A 49 6.884 -10.492 4.492 1.00 0.00 N ATOM 734 CA THR A 49 5.434 -10.426 4.919 1.00 0.00 C ATOM 735 C THR A 49 4.536 -9.925 3.781 1.00 0.00 C ATOM 736 O THR A 49 3.334 -9.771 3.984 1.00 0.00 O ATOM 737 CB THR A 49 5.222 -9.492 6.113 1.00 0.00 C ATOM 738 OG1 THR A 49 5.565 -8.160 5.772 1.00 0.00 O ATOM 739 CG2 THR A 49 6.034 -9.877 7.331 1.00 0.00 C ATOM 0 H THR A 49 7.339 -9.585 4.393 1.00 0.00 H new ATOM 0 HA THR A 49 5.167 -11.445 5.198 1.00 0.00 H new ATOM 0 HB THR A 49 4.164 -9.579 6.362 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.536 -8.091 5.657 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.835 -9.173 8.139 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.758 -10.882 7.650 1.00 0.00 H new ATOM 0 HG23 THR A 49 7.095 -9.854 7.083 1.00 0.00 H new ATOM 747 N LYS A 50 5.101 -9.649 2.603 1.00 0.00 N ATOM 748 CA LYS A 50 4.302 -9.131 1.448 1.00 0.00 C ATOM 749 C LYS A 50 3.475 -7.899 1.844 1.00 0.00 C ATOM 750 O LYS A 50 2.288 -7.775 1.518 1.00 0.00 O ATOM 751 CB LYS A 50 3.367 -10.194 0.861 1.00 0.00 C ATOM 752 CG LYS A 50 4.099 -11.412 0.319 1.00 0.00 C ATOM 753 CD LYS A 50 4.726 -11.128 -1.036 1.00 0.00 C ATOM 754 CE LYS A 50 5.151 -12.412 -1.732 1.00 0.00 C ATOM 755 NZ LYS A 50 5.034 -12.304 -3.211 1.00 0.00 N ATOM 0 H LYS A 50 6.095 -9.768 2.407 1.00 0.00 H new ATOM 0 HA LYS A 50 5.028 -8.851 0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.665 -10.514 1.631 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.779 -9.747 0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.874 -11.715 1.023 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.403 -12.247 0.231 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.014 -10.591 -1.663 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.592 -10.478 -0.909 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.182 -12.646 -1.465 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.535 -13.238 -1.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.570 -13.156 -3.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.468 -11.466 -3.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.982 -12.214 -3.629 1.00 0.00 H new ATOM 769 N THR A 51 4.116 -7.008 2.594 1.00 0.00 N ATOM 770 CA THR A 51 3.481 -5.815 3.092 1.00 0.00 C ATOM 771 C THR A 51 4.169 -4.539 2.619 1.00 0.00 C ATOM 772 O THR A 51 5.379 -4.374 2.776 1.00 0.00 O ATOM 773 CB THR A 51 3.466 -5.827 4.623 1.00 0.00 C ATOM 774 OG1 THR A 51 2.711 -6.924 5.108 1.00 0.00 O ATOM 775 CG2 THR A 51 2.884 -4.567 5.227 1.00 0.00 C ATOM 0 H THR A 51 5.094 -7.103 2.869 1.00 0.00 H new ATOM 0 HA THR A 51 2.465 -5.816 2.696 1.00 0.00 H new ATOM 0 HB THR A 51 4.512 -5.903 4.921 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.064 -7.757 4.730 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.904 -4.642 6.314 1.00 0.00 H new ATOM 0 HG22 THR A 51 3.474 -3.706 4.912 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.855 -4.444 4.890 1.00 0.00 H new ATOM 783 N PHE A 52 3.366 -3.609 2.100 1.00 0.00 N ATOM 784 CA PHE A 52 3.853 -2.304 1.674 1.00 0.00 C ATOM 785 C PHE A 52 3.381 -1.345 2.815 1.00 0.00 C ATOM 786 O PHE A 52 2.232 -1.430 3.251 1.00 0.00 O ATOM 787 CB PHE A 52 3.181 -1.880 0.366 1.00 0.00 C ATOM 788 CG PHE A 52 3.670 -2.646 -0.831 1.00 0.00 C ATOM 789 CD1 PHE A 52 4.801 -2.235 -1.518 1.00 0.00 C ATOM 790 CD2 PHE A 52 2.998 -3.778 -1.269 1.00 0.00 C ATOM 791 CE1 PHE A 52 5.253 -2.938 -2.619 1.00 0.00 C ATOM 792 CE2 PHE A 52 3.446 -4.485 -2.369 1.00 0.00 C ATOM 793 CZ PHE A 52 4.575 -4.063 -3.045 1.00 0.00 C ATOM 0 H PHE A 52 2.364 -3.742 1.965 1.00 0.00 H new ATOM 0 HA PHE A 52 4.930 -2.299 1.506 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.103 -2.015 0.459 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.356 -0.816 0.204 1.00 0.00 H new ATOM 0 HD1 PHE A 52 5.335 -1.356 -1.190 1.00 0.00 H new ATOM 0 HD2 PHE A 52 2.115 -4.111 -0.744 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.136 -2.608 -3.146 1.00 0.00 H new ATOM 0 HE2 PHE A 52 2.915 -5.365 -2.699 1.00 0.00 H new ATOM 0 HZ PHE A 52 4.927 -4.613 -3.906 1.00 0.00 H new ATOM 803 N THR A 53 4.231 -0.408 3.242 1.00 0.00 N ATOM 804 CA THR A 53 3.873 0.584 4.245 1.00 0.00 C ATOM 805 C THR A 53 4.087 1.948 3.617 1.00 0.00 C ATOM 806 O THR A 53 5.111 2.187 2.968 1.00 0.00 O ATOM 807 CB THR A 53 4.735 0.465 5.503 1.00 0.00 C ATOM 808 OG1 THR A 53 4.605 -0.821 6.080 1.00 0.00 O ATOM 809 CG2 THR A 53 4.388 1.484 6.567 1.00 0.00 C ATOM 0 H THR A 53 5.187 -0.320 2.898 1.00 0.00 H new ATOM 0 HA THR A 53 2.838 0.432 4.551 1.00 0.00 H new ATOM 0 HB THR A 53 5.757 0.647 5.170 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.165 -0.878 6.882 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.037 1.343 7.431 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.528 2.489 6.168 1.00 0.00 H new ATOM 0 HG23 THR A 53 3.349 1.355 6.869 1.00 0.00 H new ATOM 817 N VAL A 54 3.158 2.866 3.875 1.00 0.00 N ATOM 818 CA VAL A 54 3.306 4.234 3.394 1.00 0.00 C ATOM 819 C VAL A 54 3.221 5.098 4.679 1.00 0.00 C ATOM 820 O VAL A 54 2.207 5.071 5.388 1.00 0.00 O ATOM 821 CB VAL A 54 2.265 4.672 2.345 1.00 0.00 C ATOM 822 CG1 VAL A 54 0.853 4.508 2.888 1.00 0.00 C ATOM 823 CG2 VAL A 54 2.515 6.108 1.909 1.00 0.00 C ATOM 0 H VAL A 54 2.306 2.689 4.407 1.00 0.00 H new ATOM 0 HA VAL A 54 4.246 4.344 2.854 1.00 0.00 H new ATOM 0 HB VAL A 54 2.368 4.029 1.471 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.134 4.823 2.132 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.680 3.462 3.141 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.733 5.122 3.781 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.770 6.398 1.168 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.444 6.768 2.773 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.511 6.188 1.472 1.00 0.00 H new ATOM 833 N THR A 55 4.289 5.837 4.984 1.00 0.00 N ATOM 834 CA THR A 55 4.341 6.680 6.177 1.00 0.00 C ATOM 835 C THR A 55 4.462 8.150 5.785 1.00 0.00 C ATOM 836 O THR A 55 5.386 8.539 5.062 1.00 0.00 O ATOM 837 CB THR A 55 5.576 6.309 7.011 1.00 0.00 C ATOM 838 OG1 THR A 55 5.553 4.933 7.354 1.00 0.00 O ATOM 839 CG2 THR A 55 5.727 7.092 8.287 1.00 0.00 C ATOM 0 H THR A 55 5.135 5.868 4.415 1.00 0.00 H new ATOM 0 HA THR A 55 3.426 6.524 6.749 1.00 0.00 H new ATOM 0 HB THR A 55 6.422 6.554 6.369 1.00 0.00 H new ATOM 0 HG1 THR A 55 6.348 4.715 7.884 1.00 0.00 H new ATOM 0 HG21 THR A 55 6.625 6.764 8.811 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.810 8.154 8.055 1.00 0.00 H new ATOM 0 HG23 THR A 55 4.856 6.926 8.921 1.00 0.00 H new ATOM 847 N GLU A 56 3.498 8.962 6.244 1.00 0.00 N ATOM 848 CA GLU A 56 3.432 10.390 5.959 1.00 0.00 C ATOM 849 C GLU A 56 4.177 11.184 7.030 1.00 0.00 C ATOM 850 O GLU A 56 4.628 12.308 6.725 1.00 0.00 O ATOM 851 CB GLU A 56 1.967 10.829 5.924 1.00 0.00 C ATOM 852 CG GLU A 56 1.223 10.383 4.678 1.00 0.00 C ATOM 853 CD GLU A 56 -0.173 10.969 4.594 1.00 0.00 C ATOM 854 OE1 GLU A 56 -1.090 10.412 5.233 1.00 0.00 O ATOM 855 OE2 GLU A 56 -0.349 11.985 3.889 1.00 0.00 O ATOM 0 H GLU A 56 2.733 8.632 6.833 1.00 0.00 H new ATOM 0 HA GLU A 56 3.901 10.581 4.994 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.457 10.432 6.802 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.921 11.916 5.994 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.791 10.677 3.795 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.158 9.295 4.667 1.00 0.00 H new