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 130:sc= 0.941 USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc= 0.983 USER MOD Set 2.1: A 14 TYR OH : rot -53:sc= -0.47 USER MOD Set 2.2: A 16 THR OG1 : rot -76:sc= 0.643! USER MOD Single : A 1 MET CE :methyl -158:sc= -0.113 (180deg=-0.934) USER MOD Single : A 1 MET N :NH3+ -152:sc= -2.19! (180deg=-2.38!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -5.86! C(o=-5.9!,f=-13!) USER MOD Single : A 8 LYS NZ :NH3+ -127:sc= -0.139 (180deg=-1.15) USER MOD Single : A 10 GLN : amide:sc= -0.266 K(o=-0.27,f=-1.8!) USER MOD Single : A 11 ASN : amide:sc= -0.0327 X(o=-0.033,f=-0.47) 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 -160:sc= -1.23 USER MOD Single : A 28 ASN : amide:sc= -0.0305 K(o=-0.031,f=-1.1) 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= -0.0291 K(o=-0.029,f=-1.4!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot -151:sc= 0.033 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -2.16 USER MOD Single : A 55 GLN : amide:sc= -4.69! C(o=-4.7!,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.958 3.475 4.643 1.00 0.00 N ATOM 2 CA MET A 1 13.274 4.233 3.405 1.00 0.00 C ATOM 3 C MET A 1 12.007 4.805 2.771 1.00 0.00 C ATOM 4 O MET A 1 11.001 5.009 3.451 1.00 0.00 O ATOM 5 CB MET A 1 13.993 3.294 2.431 1.00 0.00 C ATOM 6 CG MET A 1 15.273 3.879 1.857 1.00 0.00 C ATOM 7 SD MET A 1 16.695 3.631 2.937 1.00 0.00 S ATOM 8 CE MET A 1 16.704 5.176 3.847 1.00 0.00 C ATOM 0 H1 MET A 1 13.774 3.506 5.287 1.00 0.00 H new ATOM 0 H2 MET A 1 12.132 3.902 5.110 1.00 0.00 H new ATOM 0 H3 MET A 1 12.746 2.486 4.400 1.00 0.00 H new ATOM 0 HA MET A 1 13.919 5.077 3.650 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.228 2.361 2.944 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.317 3.046 1.612 1.00 0.00 H new ATOM 0 HG2 MET A 1 15.474 3.423 0.888 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.135 4.946 1.684 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.700 5.353 4.253 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.434 5.993 3.179 1.00 0.00 H new ATOM 0 HE3 MET A 1 15.984 5.122 4.663 1.00 0.00 H new ATOM 20 N TYR A 2 12.059 5.061 1.467 1.00 0.00 N ATOM 21 CA TYR A 2 10.917 5.608 0.750 1.00 0.00 C ATOM 22 C TYR A 2 10.336 4.575 -0.200 1.00 0.00 C ATOM 23 O TYR A 2 10.995 4.143 -1.147 1.00 0.00 O ATOM 24 CB TYR A 2 11.322 6.862 -0.022 1.00 0.00 C ATOM 25 CG TYR A 2 10.746 8.136 0.555 1.00 0.00 C ATOM 26 CD1 TYR A 2 10.522 8.257 1.920 1.00 0.00 C ATOM 27 CD2 TYR A 2 10.422 9.210 -0.260 1.00 0.00 C ATOM 28 CE1 TYR A 2 9.994 9.413 2.455 1.00 0.00 C ATOM 29 CE2 TYR A 2 9.888 10.370 0.270 1.00 0.00 C ATOM 30 CZ TYR A 2 9.675 10.465 1.629 1.00 0.00 C ATOM 31 OH TYR A 2 9.147 11.620 2.160 1.00 0.00 O ATOM 0 H TYR A 2 12.882 4.897 0.887 1.00 0.00 H new ATOM 0 HA TYR A 2 10.153 5.877 1.480 1.00 0.00 H new ATOM 0 HB2 TYR A 2 12.409 6.937 -0.034 1.00 0.00 H new ATOM 0 HB3 TYR A 2 10.998 6.762 -1.058 1.00 0.00 H new ATOM 0 HD1 TYR A 2 10.765 7.432 2.573 1.00 0.00 H new ATOM 0 HD2 TYR A 2 10.589 9.139 -1.325 1.00 0.00 H new ATOM 0 HE1 TYR A 2 9.831 9.492 3.520 1.00 0.00 H new ATOM 0 HE2 TYR A 2 9.639 11.198 -0.377 1.00 0.00 H new ATOM 0 HH TYR A 2 8.979 12.264 1.441 1.00 0.00 H new ATOM 41 N TYR A 3 9.098 4.177 0.060 1.00 0.00 N ATOM 42 CA TYR A 3 8.431 3.188 -0.772 1.00 0.00 C ATOM 43 C TYR A 3 7.039 3.665 -1.151 1.00 0.00 C ATOM 44 O TYR A 3 6.417 4.432 -0.416 1.00 0.00 O ATOM 45 CB TYR A 3 8.355 1.850 -0.044 1.00 0.00 C ATOM 46 CG TYR A 3 9.702 1.321 0.396 1.00 0.00 C ATOM 47 CD1 TYR A 3 10.337 1.827 1.523 1.00 0.00 C ATOM 48 CD2 TYR A 3 10.337 0.315 -0.316 1.00 0.00 C ATOM 49 CE1 TYR A 3 11.567 1.345 1.927 1.00 0.00 C ATOM 50 CE2 TYR A 3 11.566 -0.175 0.080 1.00 0.00 C ATOM 51 CZ TYR A 3 12.177 0.343 1.202 1.00 0.00 C ATOM 52 OH TYR A 3 13.401 -0.141 1.600 1.00 0.00 O ATOM 0 H TYR A 3 8.537 4.523 0.839 1.00 0.00 H new ATOM 0 HA TYR A 3 9.010 3.055 -1.686 1.00 0.00 H new ATOM 0 HB2 TYR A 3 7.713 1.958 0.831 1.00 0.00 H new ATOM 0 HB3 TYR A 3 7.882 1.117 -0.698 1.00 0.00 H new ATOM 0 HD1 TYR A 3 9.861 2.611 2.093 1.00 0.00 H new ATOM 0 HD2 TYR A 3 9.862 -0.093 -1.196 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.048 1.750 2.805 1.00 0.00 H new ATOM 0 HE2 TYR A 3 12.046 -0.960 -0.486 1.00 0.00 H new ATOM 0 HH TYR A 3 13.691 -0.844 0.982 1.00 0.00 H new ATOM 62 N LEU A 4 6.547 3.214 -2.300 1.00 0.00 N ATOM 63 CA LEU A 4 5.221 3.614 -2.757 1.00 0.00 C ATOM 64 C LEU A 4 4.334 2.398 -2.920 1.00 0.00 C ATOM 65 O LEU A 4 4.795 1.339 -3.345 1.00 0.00 O ATOM 66 CB LEU A 4 5.306 4.388 -4.076 1.00 0.00 C ATOM 67 CG LEU A 4 5.811 3.585 -5.269 1.00 0.00 C ATOM 68 CD1 LEU A 4 4.660 2.865 -5.957 1.00 0.00 C ATOM 69 CD2 LEU A 4 6.539 4.491 -6.251 1.00 0.00 C ATOM 0 H LEU A 4 7.040 2.578 -2.926 1.00 0.00 H new ATOM 0 HA LEU A 4 4.786 4.271 -2.004 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.317 4.778 -4.314 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.962 5.247 -3.933 1.00 0.00 H new ATOM 0 HG LEU A 4 6.514 2.836 -4.906 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.041 2.298 -6.806 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.182 2.185 -5.251 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.931 3.596 -6.307 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.893 3.901 -7.097 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.858 5.264 -6.607 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.389 4.958 -5.754 1.00 0.00 H new ATOM 81 N VAL A 5 3.058 2.543 -2.587 1.00 0.00 N ATOM 82 CA VAL A 5 2.136 1.431 -2.715 1.00 0.00 C ATOM 83 C VAL A 5 1.021 1.752 -3.697 1.00 0.00 C ATOM 84 O VAL A 5 0.625 2.904 -3.833 1.00 0.00 O ATOM 85 CB VAL A 5 1.511 1.013 -1.361 1.00 0.00 C ATOM 86 CG1 VAL A 5 0.367 1.911 -0.948 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.024 -0.405 -1.454 1.00 0.00 C ATOM 0 H VAL A 5 2.646 3.406 -2.232 1.00 0.00 H new ATOM 0 HA VAL A 5 2.728 0.595 -3.089 1.00 0.00 H new ATOM 0 HB VAL A 5 2.287 1.105 -0.601 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.034 1.573 0.007 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.726 2.935 -0.849 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.417 1.873 -1.704 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.584 -0.702 -0.502 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.273 -0.481 -2.241 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.861 -1.063 -1.687 1.00 0.00 H new ATOM 97 N VAL A 6 0.515 0.724 -4.365 1.00 0.00 N ATOM 98 CA VAL A 6 -0.565 0.888 -5.314 1.00 0.00 C ATOM 99 C VAL A 6 -1.589 -0.231 -5.155 1.00 0.00 C ATOM 100 O VAL A 6 -1.304 -1.402 -5.395 1.00 0.00 O ATOM 101 CB VAL A 6 -0.032 0.923 -6.760 1.00 0.00 C ATOM 102 CG1 VAL A 6 1.119 1.911 -6.880 1.00 0.00 C ATOM 103 CG2 VAL A 6 0.416 -0.458 -7.201 1.00 0.00 C ATOM 0 H VAL A 6 0.842 -0.237 -4.262 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.052 1.841 -5.108 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.842 1.248 -7.413 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.483 1.923 -7.907 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.773 2.908 -6.606 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.927 1.611 -6.212 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.788 -0.410 -8.224 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.209 -0.811 -6.542 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.428 -1.147 -7.154 1.00 0.00 H new ATOM 113 N ASN A 7 -2.781 0.147 -4.734 1.00 0.00 N ATOM 114 CA ASN A 7 -3.860 -0.809 -4.515 1.00 0.00 C ATOM 115 C ASN A 7 -4.664 -1.043 -5.790 1.00 0.00 C ATOM 116 O ASN A 7 -5.155 -0.094 -6.401 1.00 0.00 O ATOM 117 CB ASN A 7 -4.776 -0.303 -3.388 1.00 0.00 C ATOM 118 CG ASN A 7 -6.165 -0.931 -3.386 1.00 0.00 C ATOM 119 OD1 ASN A 7 -6.441 -1.880 -4.122 1.00 0.00 O ATOM 120 ND2 ASN A 7 -7.050 -0.399 -2.553 1.00 0.00 N ATOM 0 H ASN A 7 -3.032 1.115 -4.534 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.421 -1.763 -4.224 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.298 -0.502 -2.429 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.878 0.779 -3.475 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.997 -0.775 -2.506 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.784 0.386 -1.959 1.00 0.00 H new ATOM 127 N LYS A 8 -4.817 -2.312 -6.183 1.00 0.00 N ATOM 128 CA LYS A 8 -5.592 -2.629 -7.378 1.00 0.00 C ATOM 129 C LYS A 8 -6.576 -3.765 -7.108 1.00 0.00 C ATOM 130 O LYS A 8 -6.183 -4.899 -6.842 1.00 0.00 O ATOM 131 CB LYS A 8 -4.665 -2.998 -8.542 1.00 0.00 C ATOM 132 CG LYS A 8 -3.462 -2.076 -8.694 1.00 0.00 C ATOM 133 CD LYS A 8 -3.619 -1.146 -9.886 1.00 0.00 C ATOM 134 CE LYS A 8 -4.710 -0.116 -9.649 1.00 0.00 C ATOM 135 NZ LYS A 8 -6.022 -0.561 -10.198 1.00 0.00 N ATOM 0 H LYS A 8 -4.422 -3.119 -5.700 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.161 -1.741 -7.652 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.311 -4.019 -8.401 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.239 -2.984 -9.468 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.337 -1.487 -7.786 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.558 -2.673 -8.814 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.674 -0.638 -10.080 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.855 -1.730 -10.776 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.808 0.070 -8.579 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.424 0.829 -10.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.404 0.176 -10.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.892 -1.441 -10.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.686 -0.730 -9.416 1.00 0.00 H new ATOM 149 N GLY A 9 -7.863 -3.454 -7.184 1.00 0.00 N ATOM 150 CA GLY A 9 -8.886 -4.457 -6.954 1.00 0.00 C ATOM 151 C GLY A 9 -9.837 -4.587 -8.128 1.00 0.00 C ATOM 152 O GLY A 9 -9.405 -4.804 -9.258 1.00 0.00 O ATOM 0 H GLY A 9 -8.218 -2.523 -7.401 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.412 -5.420 -6.765 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.451 -4.198 -6.058 1.00 0.00 H new ATOM 156 N GLN A 10 -11.128 -4.456 -7.853 1.00 0.00 N ATOM 157 CA GLN A 10 -12.138 -4.560 -8.896 1.00 0.00 C ATOM 158 C GLN A 10 -12.827 -3.217 -9.125 1.00 0.00 C ATOM 159 O GLN A 10 -13.266 -2.915 -10.231 1.00 0.00 O ATOM 160 CB GLN A 10 -13.177 -5.621 -8.529 1.00 0.00 C ATOM 161 CG GLN A 10 -12.565 -6.925 -8.041 1.00 0.00 C ATOM 162 CD GLN A 10 -12.827 -7.178 -6.569 1.00 0.00 C ATOM 163 OE1 GLN A 10 -13.800 -6.672 -6.005 1.00 0.00 O ATOM 164 NE2 GLN A 10 -11.959 -7.962 -5.941 1.00 0.00 N ATOM 0 H GLN A 10 -11.499 -4.278 -6.920 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.638 -4.855 -9.819 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -13.832 -5.224 -7.754 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.800 -5.825 -9.400 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -12.968 -7.752 -8.625 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.489 -6.905 -8.217 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -11.169 -8.358 -6.450 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -12.082 -8.168 -4.950 1.00 0.00 H new ATOM 173 N ASN A 11 -12.919 -2.413 -8.069 1.00 0.00 N ATOM 174 CA ASN A 11 -13.555 -1.108 -8.152 1.00 0.00 C ATOM 175 C ASN A 11 -12.941 -0.136 -7.145 1.00 0.00 C ATOM 176 O ASN A 11 -13.657 0.606 -6.472 1.00 0.00 O ATOM 177 CB ASN A 11 -15.050 -1.252 -7.890 1.00 0.00 C ATOM 178 CG ASN A 11 -15.858 -0.140 -8.520 1.00 0.00 C ATOM 179 OD1 ASN A 11 -15.634 0.232 -9.673 1.00 0.00 O ATOM 180 ND2 ASN A 11 -16.809 0.403 -7.767 1.00 0.00 N ATOM 0 H ASN A 11 -12.559 -2.647 -7.144 1.00 0.00 H new ATOM 0 HA ASN A 11 -13.396 -0.707 -9.153 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.393 -2.211 -8.278 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.228 -1.262 -6.815 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -17.386 1.157 -8.139 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -16.962 0.065 -6.817 1.00 0.00 H new ATOM 187 N ALA A 12 -11.613 -0.142 -7.041 1.00 0.00 N ATOM 188 CA ALA A 12 -10.926 0.744 -6.116 1.00 0.00 C ATOM 189 C ALA A 12 -9.421 0.780 -6.381 1.00 0.00 C ATOM 190 O ALA A 12 -8.756 -0.254 -6.405 1.00 0.00 O ATOM 191 CB ALA A 12 -11.193 0.308 -4.682 1.00 0.00 C ATOM 0 H ALA A 12 -10.998 -0.748 -7.584 1.00 0.00 H new ATOM 0 HA ALA A 12 -11.314 1.751 -6.269 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.674 0.977 -3.996 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.264 0.344 -4.484 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -10.832 -0.710 -4.538 1.00 0.00 H new ATOM 197 N PHE A 13 -8.900 1.988 -6.580 1.00 0.00 N ATOM 198 CA PHE A 13 -7.474 2.176 -6.836 1.00 0.00 C ATOM 199 C PHE A 13 -6.898 3.238 -5.903 1.00 0.00 C ATOM 200 O PHE A 13 -7.284 4.406 -5.960 1.00 0.00 O ATOM 201 CB PHE A 13 -7.242 2.581 -8.296 1.00 0.00 C ATOM 202 CG PHE A 13 -8.291 3.501 -8.835 1.00 0.00 C ATOM 203 CD1 PHE A 13 -9.464 2.992 -9.367 1.00 0.00 C ATOM 204 CD2 PHE A 13 -8.109 4.874 -8.811 1.00 0.00 C ATOM 205 CE1 PHE A 13 -10.441 3.837 -9.869 1.00 0.00 C ATOM 206 CE2 PHE A 13 -9.083 5.725 -9.311 1.00 0.00 C ATOM 207 CZ PHE A 13 -10.250 5.206 -9.839 1.00 0.00 C ATOM 0 H PHE A 13 -9.443 2.851 -6.569 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.965 1.231 -6.647 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.269 3.064 -8.380 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -7.206 1.683 -8.912 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -9.619 1.923 -9.391 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.200 5.286 -8.399 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.350 3.427 -10.283 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.930 6.794 -9.288 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.010 5.868 -10.227 1.00 0.00 H new ATOM 217 N TYR A 14 -5.976 2.820 -5.037 1.00 0.00 N ATOM 218 CA TYR A 14 -5.353 3.731 -4.086 1.00 0.00 C ATOM 219 C TYR A 14 -3.850 3.462 -3.994 1.00 0.00 C ATOM 220 O TYR A 14 -3.433 2.337 -3.738 1.00 0.00 O ATOM 221 CB TYR A 14 -6.016 3.568 -2.711 1.00 0.00 C ATOM 222 CG TYR A 14 -5.066 3.745 -1.548 1.00 0.00 C ATOM 223 CD1 TYR A 14 -4.506 4.987 -1.278 1.00 0.00 C ATOM 224 CD2 TYR A 14 -4.718 2.674 -0.733 1.00 0.00 C ATOM 225 CE1 TYR A 14 -3.630 5.157 -0.226 1.00 0.00 C ATOM 226 CE2 TYR A 14 -3.844 2.842 0.316 1.00 0.00 C ATOM 227 CZ TYR A 14 -3.302 4.081 0.568 1.00 0.00 C ATOM 228 OH TYR A 14 -2.432 4.243 1.621 1.00 0.00 O ATOM 0 H TYR A 14 -5.646 1.857 -4.977 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.492 4.756 -4.428 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.825 4.293 -2.620 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.467 2.578 -2.651 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.760 5.832 -1.901 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.139 1.698 -0.926 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.204 6.129 -0.026 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.583 2.001 0.942 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.605 4.660 1.301 1.00 0.00 H new ATOM 238 N GLU A 15 -3.036 4.496 -4.194 1.00 0.00 N ATOM 239 CA GLU A 15 -1.590 4.336 -4.126 1.00 0.00 C ATOM 240 C GLU A 15 -0.930 5.499 -3.383 1.00 0.00 C ATOM 241 O GLU A 15 -1.122 6.666 -3.725 1.00 0.00 O ATOM 242 CB GLU A 15 -1.007 4.179 -5.542 1.00 0.00 C ATOM 243 CG GLU A 15 0.100 5.160 -5.888 1.00 0.00 C ATOM 244 CD GLU A 15 0.348 5.263 -7.380 1.00 0.00 C ATOM 245 OE1 GLU A 15 -0.638 5.345 -8.141 1.00 0.00 O ATOM 246 OE2 GLU A 15 1.529 5.262 -7.787 1.00 0.00 O ATOM 0 H GLU A 15 -3.351 5.443 -4.402 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.375 3.430 -3.559 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.622 3.165 -5.651 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.814 4.293 -6.266 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.158 6.145 -5.498 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.020 4.852 -5.392 1.00 0.00 H new ATOM 253 N THR A 16 -0.143 5.163 -2.367 1.00 0.00 N ATOM 254 CA THR A 16 0.565 6.159 -1.579 1.00 0.00 C ATOM 255 C THR A 16 1.979 5.700 -1.237 1.00 0.00 C ATOM 256 O THR A 16 2.252 4.506 -1.117 1.00 0.00 O ATOM 257 CB THR A 16 -0.191 6.487 -0.294 1.00 0.00 C ATOM 258 OG1 THR A 16 -0.983 5.394 0.115 1.00 0.00 O ATOM 259 CG2 THR A 16 -1.096 7.691 -0.424 1.00 0.00 C ATOM 0 H THR A 16 0.020 4.201 -2.070 1.00 0.00 H new ATOM 0 HA THR A 16 0.629 7.059 -2.191 1.00 0.00 H new ATOM 0 HB THR A 16 0.579 6.711 0.444 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.780 5.337 -0.452 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.603 7.869 0.524 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.502 8.566 -0.688 1.00 0.00 H new ATOM 0 HG23 THR A 16 -1.836 7.507 -1.203 1.00 0.00 H new ATOM 267 N LEU A 17 2.852 6.676 -1.064 1.00 0.00 N ATOM 268 CA LEU A 17 4.251 6.442 -0.703 1.00 0.00 C ATOM 269 C LEU A 17 4.580 7.173 0.601 1.00 0.00 C ATOM 270 O LEU A 17 4.345 8.375 0.723 1.00 0.00 O ATOM 271 CB LEU A 17 5.209 6.904 -1.815 1.00 0.00 C ATOM 272 CG LEU A 17 4.602 7.777 -2.926 1.00 0.00 C ATOM 273 CD1 LEU A 17 3.521 7.021 -3.689 1.00 0.00 C ATOM 274 CD2 LEU A 17 4.053 9.076 -2.353 1.00 0.00 C ATOM 0 H LEU A 17 2.615 7.662 -1.169 1.00 0.00 H new ATOM 0 HA LEU A 17 4.386 5.369 -0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.025 7.459 -1.353 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.647 6.019 -2.277 1.00 0.00 H new ATOM 0 HG LEU A 17 5.397 8.025 -3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.109 7.662 -4.468 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.953 6.129 -4.143 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.727 6.730 -3.002 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.629 9.678 -3.157 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.278 8.852 -1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.859 9.630 -1.871 1.00 0.00 H new ATOM 286 N THR A 18 5.107 6.443 1.582 1.00 0.00 N ATOM 287 CA THR A 18 5.438 7.037 2.878 1.00 0.00 C ATOM 288 C THR A 18 6.778 6.536 3.419 1.00 0.00 C ATOM 289 O THR A 18 7.214 5.424 3.105 1.00 0.00 O ATOM 290 CB THR A 18 4.326 6.750 3.893 1.00 0.00 C ATOM 291 OG1 THR A 18 4.392 7.658 4.979 1.00 0.00 O ATOM 292 CG2 THR A 18 4.374 5.348 4.467 1.00 0.00 C ATOM 0 H THR A 18 5.313 5.447 1.507 1.00 0.00 H new ATOM 0 HA THR A 18 5.526 8.113 2.726 1.00 0.00 H new ATOM 0 HB THR A 18 3.397 6.862 3.335 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.673 7.460 5.615 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.558 5.217 5.177 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.273 4.621 3.661 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.326 5.196 4.976 1.00 0.00 H new ATOM 300 N LYS A 19 7.416 7.364 4.250 1.00 0.00 N ATOM 301 CA LYS A 19 8.693 7.008 4.864 1.00 0.00 C ATOM 302 C LYS A 19 8.509 5.772 5.738 1.00 0.00 C ATOM 303 O LYS A 19 7.689 5.768 6.656 1.00 0.00 O ATOM 304 CB LYS A 19 9.223 8.164 5.716 1.00 0.00 C ATOM 305 CG LYS A 19 10.682 8.006 6.116 1.00 0.00 C ATOM 306 CD LYS A 19 11.596 8.804 5.213 1.00 0.00 C ATOM 307 CE LYS A 19 13.053 8.679 5.636 1.00 0.00 C ATOM 308 NZ LYS A 19 13.854 9.862 5.239 1.00 0.00 N ATOM 0 H LYS A 19 7.067 8.286 4.512 1.00 0.00 H new ATOM 0 HA LYS A 19 9.415 6.798 4.074 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.105 9.096 5.163 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.615 8.249 6.617 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.814 8.331 7.148 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.959 6.953 6.076 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.484 8.459 4.185 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.300 9.853 5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.106 8.552 6.717 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.484 7.783 5.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.839 9.734 5.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.826 9.969 4.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.460 10.714 5.686 1.00 0.00 H new ATOM 322 N ALA A 20 9.251 4.715 5.435 1.00 0.00 N ATOM 323 CA ALA A 20 9.133 3.472 6.187 1.00 0.00 C ATOM 324 C ALA A 20 10.442 3.056 6.845 1.00 0.00 C ATOM 325 O ALA A 20 10.680 1.870 7.055 1.00 0.00 O ATOM 326 CB ALA A 20 8.659 2.380 5.270 1.00 0.00 C ATOM 0 H ALA A 20 9.936 4.692 4.680 1.00 0.00 H new ATOM 0 HA ALA A 20 8.413 3.642 6.987 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.570 1.449 5.829 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.687 2.649 4.855 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.376 2.249 4.459 1.00 0.00 H new ATOM 332 N VAL A 21 11.264 4.040 7.171 1.00 0.00 N ATOM 333 CA VAL A 21 12.564 3.834 7.824 1.00 0.00 C ATOM 334 C VAL A 21 13.325 2.605 7.310 1.00 0.00 C ATOM 335 O VAL A 21 14.432 2.736 6.789 1.00 0.00 O ATOM 336 CB VAL A 21 12.421 3.756 9.358 1.00 0.00 C ATOM 337 CG1 VAL A 21 11.856 5.053 9.888 1.00 0.00 C ATOM 338 CG2 VAL A 21 11.530 2.599 9.773 1.00 0.00 C ATOM 0 H VAL A 21 11.052 5.021 6.991 1.00 0.00 H new ATOM 0 HA VAL A 21 13.157 4.710 7.559 1.00 0.00 H new ATOM 0 HB VAL A 21 13.412 3.588 9.780 1.00 0.00 H new ATOM 0 HG11 VAL A 21 11.758 4.991 10.972 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.526 5.874 9.631 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.876 5.231 9.444 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.450 2.573 10.860 1.00 0.00 H new ATOM 0 HG22 VAL A 21 10.538 2.730 9.340 1.00 0.00 H new ATOM 0 HG23 VAL A 21 11.961 1.663 9.418 1.00 0.00 H new ATOM 348 N ASP A 22 12.748 1.416 7.462 1.00 0.00 N ATOM 349 CA ASP A 22 13.398 0.193 7.018 1.00 0.00 C ATOM 350 C ASP A 22 12.569 -0.525 5.952 1.00 0.00 C ATOM 351 O ASP A 22 11.673 0.059 5.343 1.00 0.00 O ATOM 352 CB ASP A 22 13.640 -0.733 8.212 1.00 0.00 C ATOM 353 CG ASP A 22 15.029 -1.338 8.203 1.00 0.00 C ATOM 354 OD1 ASP A 22 15.999 -0.603 8.486 1.00 0.00 O ATOM 355 OD2 ASP A 22 15.149 -2.546 7.911 1.00 0.00 O ATOM 0 H ASP A 22 11.832 1.277 7.889 1.00 0.00 H new ATOM 0 HA ASP A 22 14.355 0.462 6.571 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.496 -0.174 9.137 1.00 0.00 H new ATOM 0 HB3 ASP A 22 12.899 -1.532 8.204 1.00 0.00 H new ATOM 360 N ALA A 23 12.885 -1.796 5.736 1.00 0.00 N ATOM 361 CA ALA A 23 12.190 -2.614 4.745 1.00 0.00 C ATOM 362 C ALA A 23 10.944 -3.263 5.338 1.00 0.00 C ATOM 363 O ALA A 23 9.820 -2.869 5.023 1.00 0.00 O ATOM 364 CB ALA A 23 13.127 -3.676 4.188 1.00 0.00 C ATOM 0 H ALA A 23 13.625 -2.288 6.238 1.00 0.00 H new ATOM 0 HA ALA A 23 11.872 -1.961 3.932 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.597 -4.279 3.451 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.983 -3.194 3.715 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.474 -4.317 4.999 1.00 0.00 H new ATOM 370 N GLU A 24 11.146 -4.252 6.208 1.00 0.00 N ATOM 371 CA GLU A 24 10.027 -4.936 6.852 1.00 0.00 C ATOM 372 C GLU A 24 9.162 -3.935 7.604 1.00 0.00 C ATOM 373 O GLU A 24 7.985 -4.178 7.860 1.00 0.00 O ATOM 374 CB GLU A 24 10.523 -6.013 7.808 1.00 0.00 C ATOM 375 CG GLU A 24 11.654 -6.858 7.245 1.00 0.00 C ATOM 376 CD GLU A 24 11.558 -8.313 7.661 1.00 0.00 C ATOM 377 OE1 GLU A 24 11.212 -8.575 8.831 1.00 0.00 O ATOM 378 OE2 GLU A 24 11.828 -9.191 6.814 1.00 0.00 O ATOM 0 H GLU A 24 12.067 -4.595 6.481 1.00 0.00 H new ATOM 0 HA GLU A 24 9.430 -5.414 6.075 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.860 -5.540 8.731 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.690 -6.665 8.070 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.644 -6.794 6.157 1.00 0.00 H new ATOM 0 HG3 GLU A 24 12.608 -6.451 7.579 1.00 0.00 H new ATOM 385 N THR A 25 9.755 -2.790 7.910 1.00 0.00 N ATOM 386 CA THR A 25 9.053 -1.714 8.578 1.00 0.00 C ATOM 387 C THR A 25 8.099 -1.117 7.573 1.00 0.00 C ATOM 388 O THR A 25 6.958 -0.803 7.882 1.00 0.00 O ATOM 389 CB THR A 25 10.032 -0.655 9.088 1.00 0.00 C ATOM 390 OG1 THR A 25 11.192 -1.262 9.629 1.00 0.00 O ATOM 391 CG2 THR A 25 9.441 0.240 10.156 1.00 0.00 C ATOM 0 H THR A 25 10.732 -2.585 7.701 1.00 0.00 H new ATOM 0 HA THR A 25 8.514 -2.091 9.447 1.00 0.00 H new ATOM 0 HB THR A 25 10.276 -0.045 8.219 1.00 0.00 H new ATOM 0 HG1 THR A 25 11.648 -0.627 10.221 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.187 0.968 10.474 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.573 0.762 9.754 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.137 -0.365 11.010 1.00 0.00 H new ATOM 399 N ALA A 26 8.564 -1.035 6.334 1.00 0.00 N ATOM 400 CA ALA A 26 7.729 -0.556 5.257 1.00 0.00 C ATOM 401 C ALA A 26 6.689 -1.622 4.972 1.00 0.00 C ATOM 402 O ALA A 26 5.618 -1.350 4.440 1.00 0.00 O ATOM 403 CB ALA A 26 8.560 -0.268 4.015 1.00 0.00 C ATOM 0 H ALA A 26 9.511 -1.294 6.057 1.00 0.00 H new ATOM 0 HA ALA A 26 7.245 0.378 5.543 1.00 0.00 H new ATOM 0 HB1 ALA A 26 7.910 0.091 3.217 1.00 0.00 H new ATOM 0 HB2 ALA A 26 9.306 0.492 4.245 1.00 0.00 H new ATOM 0 HB3 ALA A 26 9.060 -1.181 3.692 1.00 0.00 H new ATOM 409 N ARG A 27 7.028 -2.850 5.359 1.00 0.00 N ATOM 410 CA ARG A 27 6.143 -3.984 5.180 1.00 0.00 C ATOM 411 C ARG A 27 5.091 -4.015 6.271 1.00 0.00 C ATOM 412 O ARG A 27 3.920 -4.244 5.995 1.00 0.00 O ATOM 413 CB ARG A 27 6.949 -5.288 5.185 1.00 0.00 C ATOM 414 CG ARG A 27 6.170 -6.488 4.668 1.00 0.00 C ATOM 415 CD ARG A 27 6.285 -6.618 3.158 1.00 0.00 C ATOM 416 NE ARG A 27 6.466 -8.006 2.740 1.00 0.00 N ATOM 417 CZ ARG A 27 7.636 -8.644 2.772 1.00 0.00 C ATOM 418 NH1 ARG A 27 8.727 -8.024 3.205 1.00 0.00 N ATOM 419 NH2 ARG A 27 7.712 -9.905 2.371 1.00 0.00 N ATOM 0 H ARG A 27 7.918 -3.079 5.801 1.00 0.00 H new ATOM 0 HA ARG A 27 5.640 -3.883 4.218 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.842 -5.155 4.575 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.285 -5.494 6.201 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.542 -7.396 5.142 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.121 -6.390 4.947 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.388 -6.213 2.690 1.00 0.00 H new ATOM 0 HD3 ARG A 27 7.126 -6.021 2.806 1.00 0.00 H new ATOM 0 HE ARG A 27 5.650 -8.517 2.404 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.673 -7.054 3.516 1.00 0.00 H new ATOM 0 HH12 ARG A 27 9.619 -8.518 3.227 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.876 -10.386 2.039 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.606 -10.395 2.395 1.00 0.00 H new ATOM 433 N ASN A 28 5.518 -3.783 7.509 1.00 0.00 N ATOM 434 CA ASN A 28 4.603 -3.799 8.647 1.00 0.00 C ATOM 435 C ASN A 28 4.045 -2.410 8.955 1.00 0.00 C ATOM 436 O ASN A 28 2.848 -2.255 9.176 1.00 0.00 O ATOM 437 CB ASN A 28 5.312 -4.354 9.884 1.00 0.00 C ATOM 438 CG ASN A 28 5.230 -5.866 9.966 1.00 0.00 C ATOM 439 OD1 ASN A 28 4.861 -6.534 8.999 1.00 0.00 O ATOM 440 ND2 ASN A 28 5.574 -6.415 11.126 1.00 0.00 N ATOM 0 H ASN A 28 6.489 -3.582 7.750 1.00 0.00 H new ATOM 0 HA ASN A 28 3.765 -4.443 8.380 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.359 -4.050 9.867 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.868 -3.919 10.780 1.00 0.00 H new ATOM 0 HD21 ASN A 28 5.538 -7.428 11.241 1.00 0.00 H new ATOM 0 HD22 ASN A 28 5.874 -5.824 11.901 1.00 0.00 H new ATOM 447 N ALA A 29 4.918 -1.412 8.987 1.00 0.00 N ATOM 448 CA ALA A 29 4.506 -0.042 9.287 1.00 0.00 C ATOM 449 C ALA A 29 3.630 0.553 8.188 1.00 0.00 C ATOM 450 O ALA A 29 2.571 1.117 8.466 1.00 0.00 O ATOM 451 CB ALA A 29 5.728 0.838 9.507 1.00 0.00 C ATOM 0 H ALA A 29 5.916 -1.523 8.809 1.00 0.00 H new ATOM 0 HA ALA A 29 3.910 -0.078 10.199 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.408 1.856 9.730 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.310 0.450 10.343 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.342 0.840 8.606 1.00 0.00 H new ATOM 457 N PHE A 30 4.084 0.448 6.945 1.00 0.00 N ATOM 458 CA PHE A 30 3.344 1.000 5.817 1.00 0.00 C ATOM 459 C PHE A 30 2.030 0.266 5.590 1.00 0.00 C ATOM 460 O PHE A 30 0.980 0.892 5.458 1.00 0.00 O ATOM 461 CB PHE A 30 4.199 0.941 4.550 1.00 0.00 C ATOM 462 CG PHE A 30 3.862 1.966 3.499 1.00 0.00 C ATOM 463 CD1 PHE A 30 2.845 2.895 3.682 1.00 0.00 C ATOM 464 CD2 PHE A 30 4.578 1.990 2.317 1.00 0.00 C ATOM 465 CE1 PHE A 30 2.559 3.826 2.700 1.00 0.00 C ATOM 466 CE2 PHE A 30 4.295 2.914 1.333 1.00 0.00 C ATOM 467 CZ PHE A 30 3.285 3.835 1.525 1.00 0.00 C ATOM 0 H PHE A 30 4.958 -0.013 6.693 1.00 0.00 H new ATOM 0 HA PHE A 30 3.109 2.038 6.052 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.245 1.063 4.831 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.101 -0.052 4.111 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.273 2.890 4.598 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.371 1.274 2.162 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.768 4.546 2.852 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.862 2.917 0.414 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.063 4.562 0.758 1.00 0.00 H new ATOM 477 N ILE A 31 2.085 -1.061 5.528 1.00 0.00 N ATOM 478 CA ILE A 31 0.900 -1.857 5.300 1.00 0.00 C ATOM 479 C ILE A 31 -0.262 -1.461 6.207 1.00 0.00 C ATOM 480 O ILE A 31 -1.417 -1.515 5.794 1.00 0.00 O ATOM 481 CB ILE A 31 1.227 -3.337 5.474 1.00 0.00 C ATOM 482 CG1 ILE A 31 0.119 -4.198 4.908 1.00 0.00 C ATOM 483 CG2 ILE A 31 1.497 -3.684 6.918 1.00 0.00 C ATOM 484 CD1 ILE A 31 0.660 -5.336 4.089 1.00 0.00 C ATOM 0 H ILE A 31 2.943 -1.602 5.634 1.00 0.00 H new ATOM 0 HA ILE A 31 0.578 -1.668 4.276 1.00 0.00 H new ATOM 0 HB ILE A 31 2.141 -3.541 4.916 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.487 -4.593 5.723 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.538 -3.586 4.290 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.726 -4.747 7.000 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.344 -3.101 7.280 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.616 -3.455 7.518 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.167 -5.930 3.701 1.00 0.00 H new ATOM 0 HD12 ILE A 31 1.244 -4.941 3.258 1.00 0.00 H new ATOM 0 HD13 ILE A 31 1.296 -5.964 4.713 1.00 0.00 H new ATOM 496 N GLN A 32 0.041 -1.056 7.435 1.00 0.00 N ATOM 497 CA GLN A 32 -1.005 -0.653 8.374 1.00 0.00 C ATOM 498 C GLN A 32 -1.718 0.595 7.875 1.00 0.00 C ATOM 499 O GLN A 32 -2.946 0.643 7.813 1.00 0.00 O ATOM 500 CB GLN A 32 -0.423 -0.384 9.762 1.00 0.00 C ATOM 501 CG GLN A 32 0.558 -1.439 10.228 1.00 0.00 C ATOM 502 CD GLN A 32 0.132 -2.107 11.522 1.00 0.00 C ATOM 503 OE1 GLN A 32 -0.271 -3.270 11.531 1.00 0.00 O ATOM 504 NE2 GLN A 32 0.219 -1.370 12.624 1.00 0.00 N ATOM 0 H GLN A 32 0.991 -0.997 7.803 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.719 -1.473 8.445 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.076 0.585 9.755 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.239 -0.317 10.481 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.666 -2.197 9.452 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.538 -0.982 10.366 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.559 -0.410 12.570 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.054 -1.764 13.524 1.00 0.00 H new ATOM 513 N SER A 33 -0.932 1.599 7.515 1.00 0.00 N ATOM 514 CA SER A 33 -1.476 2.850 7.011 1.00 0.00 C ATOM 515 C SER A 33 -2.019 2.653 5.609 1.00 0.00 C ATOM 516 O SER A 33 -3.091 3.154 5.270 1.00 0.00 O ATOM 517 CB SER A 33 -0.407 3.945 7.019 1.00 0.00 C ATOM 518 OG SER A 33 -0.781 5.031 6.189 1.00 0.00 O ATOM 0 H SER A 33 0.086 1.571 7.563 1.00 0.00 H new ATOM 0 HA SER A 33 -2.291 3.163 7.664 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.253 4.299 8.038 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.542 3.533 6.677 1.00 0.00 H new ATOM 0 HG SER A 33 -0.082 5.717 6.213 1.00 0.00 H new ATOM 524 N LEU A 34 -1.282 1.903 4.803 1.00 0.00 N ATOM 525 CA LEU A 34 -1.704 1.620 3.446 1.00 0.00 C ATOM 526 C LEU A 34 -3.012 0.848 3.493 1.00 0.00 C ATOM 527 O LEU A 34 -3.925 1.090 2.706 1.00 0.00 O ATOM 528 CB LEU A 34 -0.594 0.858 2.700 1.00 0.00 C ATOM 529 CG LEU A 34 -1.019 -0.215 1.687 1.00 0.00 C ATOM 530 CD1 LEU A 34 -1.489 -1.475 2.388 1.00 0.00 C ATOM 531 CD2 LEU A 34 -2.088 0.300 0.768 1.00 0.00 C ATOM 0 H LEU A 34 -0.391 1.482 5.068 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.877 2.544 2.894 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.020 1.590 2.175 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.044 0.382 3.445 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.143 -0.463 1.088 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.783 -2.216 1.645 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.680 -1.875 2.999 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.342 -1.241 3.024 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.369 -0.482 0.062 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.961 0.592 1.352 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.712 1.165 0.221 1.00 0.00 H new ATOM 543 N LYS A 35 -3.120 -0.043 4.463 1.00 0.00 N ATOM 544 CA LYS A 35 -4.341 -0.803 4.643 1.00 0.00 C ATOM 545 C LYS A 35 -5.370 0.076 5.319 1.00 0.00 C ATOM 546 O LYS A 35 -6.573 -0.063 5.100 1.00 0.00 O ATOM 547 CB LYS A 35 -4.083 -2.055 5.464 1.00 0.00 C ATOM 548 CG LYS A 35 -3.478 -3.179 4.642 1.00 0.00 C ATOM 549 CD LYS A 35 -3.946 -4.541 5.129 1.00 0.00 C ATOM 550 CE LYS A 35 -3.767 -5.607 4.063 1.00 0.00 C ATOM 551 NZ LYS A 35 -4.115 -6.964 4.566 1.00 0.00 N ATOM 0 H LYS A 35 -2.381 -0.256 5.133 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.715 -1.120 3.670 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.413 -1.812 6.289 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.020 -2.396 5.904 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.751 -3.053 3.594 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.391 -3.126 4.696 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.387 -4.821 6.022 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.996 -4.485 5.415 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.392 -5.368 3.203 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.734 -5.603 3.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.979 -7.661 3.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.501 -7.204 5.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.109 -6.976 4.873 1.00 0.00 H new ATOM 565 N ASP A 36 -4.884 1.016 6.121 1.00 0.00 N ATOM 566 CA ASP A 36 -5.767 1.953 6.797 1.00 0.00 C ATOM 567 C ASP A 36 -6.596 2.705 5.758 1.00 0.00 C ATOM 568 O ASP A 36 -7.713 3.142 6.033 1.00 0.00 O ATOM 569 CB ASP A 36 -4.964 2.938 7.646 1.00 0.00 C ATOM 570 CG ASP A 36 -5.843 3.751 8.573 1.00 0.00 C ATOM 571 OD1 ASP A 36 -6.869 3.213 9.044 1.00 0.00 O ATOM 572 OD2 ASP A 36 -5.510 4.928 8.829 1.00 0.00 O ATOM 0 H ASP A 36 -3.892 1.148 6.317 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.431 1.399 7.461 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.228 2.390 8.235 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.411 3.611 6.991 1.00 0.00 H new ATOM 577 N ASP A 37 -6.033 2.840 4.555 1.00 0.00 N ATOM 578 CA ASP A 37 -6.713 3.525 3.460 1.00 0.00 C ATOM 579 C ASP A 37 -7.483 2.533 2.590 1.00 0.00 C ATOM 580 O ASP A 37 -8.659 2.734 2.291 1.00 0.00 O ATOM 581 CB ASP A 37 -5.703 4.297 2.608 1.00 0.00 C ATOM 582 CG ASP A 37 -5.645 5.768 2.972 1.00 0.00 C ATOM 583 OD1 ASP A 37 -5.525 6.077 4.176 1.00 0.00 O ATOM 584 OD2 ASP A 37 -5.720 6.611 2.054 1.00 0.00 O ATOM 0 H ASP A 37 -5.108 2.483 4.317 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.425 4.229 3.891 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.714 3.855 2.732 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -5.967 4.196 1.555 1.00 0.00 H new ATOM 589 N GLY A 38 -6.806 1.459 2.183 1.00 0.00 N ATOM 590 CA GLY A 38 -7.438 0.450 1.347 1.00 0.00 C ATOM 591 C GLY A 38 -7.123 -0.963 1.804 1.00 0.00 C ATOM 592 O GLY A 38 -6.652 -1.788 1.021 1.00 0.00 O ATOM 0 H GLY A 38 -5.831 1.270 2.418 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.518 0.599 1.356 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.107 0.577 0.316 1.00 0.00 H new ATOM 596 N VAL A 39 -7.380 -1.235 3.078 1.00 0.00 N ATOM 597 CA VAL A 39 -7.123 -2.551 3.662 1.00 0.00 C ATOM 598 C VAL A 39 -7.742 -3.673 2.831 1.00 0.00 C ATOM 599 O VAL A 39 -7.124 -4.721 2.636 1.00 0.00 O ATOM 600 CB VAL A 39 -7.664 -2.645 5.111 1.00 0.00 C ATOM 601 CG1 VAL A 39 -8.963 -1.867 5.269 1.00 0.00 C ATOM 602 CG2 VAL A 39 -7.863 -4.099 5.515 1.00 0.00 C ATOM 0 H VAL A 39 -7.769 -0.557 3.733 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.040 -2.673 3.672 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.922 -2.197 5.772 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -9.316 -1.953 6.297 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.790 -0.817 5.032 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -9.715 -2.273 4.592 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.243 -4.144 6.536 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.578 -4.570 4.840 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.910 -4.626 5.459 1.00 0.00 H new ATOM 612 N GLN A 40 -8.974 -3.453 2.382 1.00 0.00 N ATOM 613 CA GLN A 40 -9.730 -4.438 1.592 1.00 0.00 C ATOM 614 C GLN A 40 -8.832 -5.291 0.700 1.00 0.00 C ATOM 615 O GLN A 40 -9.147 -6.446 0.412 1.00 0.00 O ATOM 616 CB GLN A 40 -10.769 -3.732 0.714 1.00 0.00 C ATOM 617 CG GLN A 40 -11.373 -2.489 1.346 1.00 0.00 C ATOM 618 CD GLN A 40 -12.603 -1.997 0.608 1.00 0.00 C ATOM 619 OE1 GLN A 40 -13.306 -2.776 -0.037 1.00 0.00 O ATOM 620 NE2 GLN A 40 -12.869 -0.699 0.698 1.00 0.00 N ATOM 0 H GLN A 40 -9.484 -2.586 2.553 1.00 0.00 H new ATOM 0 HA GLN A 40 -10.220 -5.097 2.309 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.302 -3.456 -0.232 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.570 -4.434 0.481 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -11.637 -2.704 2.381 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -10.625 -1.696 1.366 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -12.259 -0.090 1.244 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -13.683 -0.311 0.222 1.00 0.00 H new ATOM 629 N GLY A 41 -7.724 -4.715 0.264 1.00 0.00 N ATOM 630 CA GLY A 41 -6.806 -5.436 -0.598 1.00 0.00 C ATOM 631 C GLY A 41 -5.521 -5.836 0.098 1.00 0.00 C ATOM 632 O GLY A 41 -5.166 -5.281 1.137 1.00 0.00 O ATOM 0 H GLY A 41 -7.442 -3.761 0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.300 -6.331 -0.976 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.566 -4.816 -1.461 1.00 0.00 H new ATOM 636 N VAL A 42 -4.815 -6.791 -0.498 1.00 0.00 N ATOM 637 CA VAL A 42 -3.543 -7.266 0.040 1.00 0.00 C ATOM 638 C VAL A 42 -2.434 -6.945 -0.949 1.00 0.00 C ATOM 639 O VAL A 42 -2.625 -7.097 -2.156 1.00 0.00 O ATOM 640 CB VAL A 42 -3.569 -8.782 0.316 1.00 0.00 C ATOM 641 CG1 VAL A 42 -3.725 -9.567 -0.978 1.00 0.00 C ATOM 642 CG2 VAL A 42 -2.311 -9.212 1.058 1.00 0.00 C ATOM 0 H VAL A 42 -5.104 -7.255 -1.359 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.364 -6.761 0.989 1.00 0.00 H new ATOM 0 HB VAL A 42 -4.431 -8.998 0.947 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -3.741 -10.634 -0.757 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -4.658 -9.284 -1.465 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.888 -9.346 -1.641 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.347 -10.285 1.244 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.434 -8.978 0.454 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.249 -8.681 2.008 1.00 0.00 H new ATOM 652 N TRP A 43 -1.295 -6.456 -0.467 1.00 0.00 N ATOM 653 CA TRP A 43 -0.229 -6.083 -1.387 1.00 0.00 C ATOM 654 C TRP A 43 0.870 -7.116 -1.555 1.00 0.00 C ATOM 655 O TRP A 43 1.108 -7.972 -0.703 1.00 0.00 O ATOM 656 CB TRP A 43 0.388 -4.730 -1.014 1.00 0.00 C ATOM 657 CG TRP A 43 1.356 -4.723 0.146 1.00 0.00 C ATOM 658 CD1 TRP A 43 2.120 -5.748 0.644 1.00 0.00 C ATOM 659 CD2 TRP A 43 1.675 -3.580 0.936 1.00 0.00 C ATOM 660 NE1 TRP A 43 2.887 -5.296 1.692 1.00 0.00 N ATOM 661 CE2 TRP A 43 2.630 -3.967 1.888 1.00 0.00 C ATOM 662 CE3 TRP A 43 1.239 -2.265 0.922 1.00 0.00 C ATOM 663 CZ2 TRP A 43 3.155 -3.073 2.816 1.00 0.00 C ATOM 664 CZ3 TRP A 43 1.757 -1.376 1.840 1.00 0.00 C ATOM 665 CH2 TRP A 43 2.704 -1.778 2.773 1.00 0.00 C ATOM 0 H TRP A 43 -1.091 -6.313 0.522 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.728 -6.014 -2.353 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.904 -4.338 -1.890 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.422 -4.038 -0.785 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.119 -6.761 0.268 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.541 -5.860 2.235 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.503 -1.940 0.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.890 -3.387 3.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.421 -0.350 1.833 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.093 -1.058 3.478 1.00 0.00 H new ATOM 676 N THR A 44 1.555 -6.965 -2.681 1.00 0.00 N ATOM 677 CA THR A 44 2.691 -7.787 -3.047 1.00 0.00 C ATOM 678 C THR A 44 3.819 -6.858 -3.465 1.00 0.00 C ATOM 679 O THR A 44 3.843 -6.370 -4.594 1.00 0.00 O ATOM 680 CB THR A 44 2.329 -8.746 -4.176 1.00 0.00 C ATOM 681 OG1 THR A 44 1.188 -8.292 -4.882 1.00 0.00 O ATOM 682 CG2 THR A 44 2.040 -10.137 -3.672 1.00 0.00 C ATOM 0 H THR A 44 1.329 -6.253 -3.376 1.00 0.00 H new ATOM 0 HA THR A 44 3.001 -8.398 -2.199 1.00 0.00 H new ATOM 0 HB THR A 44 3.197 -8.776 -4.834 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.977 -8.922 -5.602 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.787 -10.783 -4.513 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.921 -10.530 -3.164 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.203 -10.105 -2.975 1.00 0.00 H new ATOM 690 N TYR A 45 4.721 -6.568 -2.538 1.00 0.00 N ATOM 691 CA TYR A 45 5.814 -5.643 -2.820 1.00 0.00 C ATOM 692 C TYR A 45 7.069 -6.357 -3.298 1.00 0.00 C ATOM 693 O TYR A 45 7.397 -7.454 -2.843 1.00 0.00 O ATOM 694 CB TYR A 45 6.106 -4.771 -1.587 1.00 0.00 C ATOM 695 CG TYR A 45 7.568 -4.501 -1.298 1.00 0.00 C ATOM 696 CD1 TYR A 45 8.455 -5.527 -0.977 1.00 0.00 C ATOM 697 CD2 TYR A 45 8.053 -3.202 -1.342 1.00 0.00 C ATOM 698 CE1 TYR A 45 9.783 -5.259 -0.711 1.00 0.00 C ATOM 699 CE2 TYR A 45 9.381 -2.930 -1.076 1.00 0.00 C ATOM 700 CZ TYR A 45 10.240 -3.961 -0.761 1.00 0.00 C ATOM 701 OH TYR A 45 11.563 -3.690 -0.495 1.00 0.00 O ATOM 0 H TYR A 45 4.720 -6.954 -1.594 1.00 0.00 H new ATOM 0 HA TYR A 45 5.494 -4.998 -3.638 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.598 -3.815 -1.714 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.666 -5.252 -0.714 1.00 0.00 H new ATOM 0 HD1 TYR A 45 8.099 -6.546 -0.936 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.383 -2.392 -1.588 1.00 0.00 H new ATOM 0 HE1 TYR A 45 10.460 -6.064 -0.465 1.00 0.00 H new ATOM 0 HE2 TYR A 45 9.745 -1.914 -1.115 1.00 0.00 H new ATOM 0 HH TYR A 45 11.643 -2.787 -0.122 1.00 0.00 H new ATOM 711 N ASP A 46 7.774 -5.699 -4.210 1.00 0.00 N ATOM 712 CA ASP A 46 9.009 -6.222 -4.759 1.00 0.00 C ATOM 713 C ASP A 46 10.195 -5.477 -4.166 1.00 0.00 C ATOM 714 O ASP A 46 10.047 -4.374 -3.638 1.00 0.00 O ATOM 715 CB ASP A 46 9.009 -6.075 -6.276 1.00 0.00 C ATOM 716 CG ASP A 46 9.381 -7.367 -6.982 1.00 0.00 C ATOM 717 OD1 ASP A 46 8.901 -8.432 -6.545 1.00 0.00 O ATOM 718 OD2 ASP A 46 10.148 -7.308 -7.965 1.00 0.00 O ATOM 0 H ASP A 46 7.503 -4.790 -4.586 1.00 0.00 H new ATOM 0 HA ASP A 46 9.090 -7.279 -4.506 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.021 -5.754 -6.607 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.711 -5.292 -6.563 1.00 0.00 H new ATOM 723 N ASP A 47 11.371 -6.076 -4.276 1.00 0.00 N ATOM 724 CA ASP A 47 12.591 -5.469 -3.772 1.00 0.00 C ATOM 725 C ASP A 47 13.265 -4.722 -4.903 1.00 0.00 C ATOM 726 O ASP A 47 13.861 -3.662 -4.715 1.00 0.00 O ATOM 727 CB ASP A 47 13.518 -6.551 -3.230 1.00 0.00 C ATOM 728 CG ASP A 47 13.872 -6.339 -1.771 1.00 0.00 C ATOM 729 OD1 ASP A 47 14.530 -5.324 -1.461 1.00 0.00 O ATOM 730 OD2 ASP A 47 13.490 -7.188 -0.938 1.00 0.00 O ATOM 0 H ASP A 47 11.505 -6.988 -4.713 1.00 0.00 H new ATOM 0 HA ASP A 47 12.357 -4.775 -2.964 1.00 0.00 H new ATOM 0 HB2 ASP A 47 13.041 -7.524 -3.347 1.00 0.00 H new ATOM 0 HB3 ASP A 47 14.433 -6.571 -3.823 1.00 0.00 H new ATOM 735 N ALA A 48 13.135 -5.297 -6.083 1.00 0.00 N ATOM 736 CA ALA A 48 13.688 -4.728 -7.291 1.00 0.00 C ATOM 737 C ALA A 48 13.097 -3.353 -7.552 1.00 0.00 C ATOM 738 O ALA A 48 13.771 -2.446 -8.041 1.00 0.00 O ATOM 739 CB ALA A 48 13.376 -5.658 -8.449 1.00 0.00 C ATOM 0 H ALA A 48 12.640 -6.177 -6.228 1.00 0.00 H new ATOM 0 HA ALA A 48 14.767 -4.616 -7.182 1.00 0.00 H new ATOM 0 HB1 ALA A 48 13.787 -5.243 -9.370 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.821 -6.635 -8.261 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.296 -5.765 -8.549 1.00 0.00 H new ATOM 745 N THR A 49 11.820 -3.219 -7.227 1.00 0.00 N ATOM 746 CA THR A 49 11.104 -1.966 -7.426 1.00 0.00 C ATOM 747 C THR A 49 10.981 -1.187 -6.121 1.00 0.00 C ATOM 748 O THR A 49 11.120 0.037 -6.106 1.00 0.00 O ATOM 749 CB THR A 49 9.713 -2.243 -7.999 1.00 0.00 C ATOM 750 OG1 THR A 49 8.834 -2.691 -6.982 1.00 0.00 O ATOM 751 CG2 THR A 49 9.714 -3.287 -9.093 1.00 0.00 C ATOM 0 H THR A 49 11.255 -3.966 -6.822 1.00 0.00 H new ATOM 0 HA THR A 49 11.673 -1.361 -8.131 1.00 0.00 H new ATOM 0 HB THR A 49 9.380 -1.295 -8.423 1.00 0.00 H new ATOM 0 HG1 THR A 49 8.006 -2.168 -7.012 1.00 0.00 H new ATOM 0 HG21 THR A 49 8.697 -3.435 -9.455 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.347 -2.952 -9.915 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.099 -4.227 -8.698 1.00 0.00 H new ATOM 759 N LYS A 50 10.696 -1.901 -5.032 1.00 0.00 N ATOM 760 CA LYS A 50 10.527 -1.285 -3.716 1.00 0.00 C ATOM 761 C LYS A 50 9.135 -0.697 -3.620 1.00 0.00 C ATOM 762 O LYS A 50 8.921 0.400 -3.090 1.00 0.00 O ATOM 763 CB LYS A 50 11.571 -0.199 -3.480 1.00 0.00 C ATOM 764 CG LYS A 50 12.965 -0.586 -3.951 1.00 0.00 C ATOM 765 CD LYS A 50 13.593 0.508 -4.801 1.00 0.00 C ATOM 766 CE LYS A 50 15.110 0.460 -4.734 1.00 0.00 C ATOM 767 NZ LYS A 50 15.642 1.299 -3.626 1.00 0.00 N ATOM 0 H LYS A 50 10.577 -2.914 -5.036 1.00 0.00 H new ATOM 0 HA LYS A 50 10.661 -2.049 -2.950 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.261 0.710 -3.995 1.00 0.00 H new ATOM 0 HB3 LYS A 50 11.607 0.034 -2.416 1.00 0.00 H new ATOM 0 HG2 LYS A 50 13.599 -0.785 -3.087 1.00 0.00 H new ATOM 0 HG3 LYS A 50 12.912 -1.510 -4.527 1.00 0.00 H new ATOM 0 HD2 LYS A 50 13.269 0.398 -5.836 1.00 0.00 H new ATOM 0 HD3 LYS A 50 13.243 1.482 -4.460 1.00 0.00 H new ATOM 0 HE2 LYS A 50 15.435 -0.571 -4.597 1.00 0.00 H new ATOM 0 HE3 LYS A 50 15.527 0.802 -5.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 16.680 1.240 -3.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 15.353 2.288 -3.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 15.265 0.957 -2.719 1.00 0.00 H new ATOM 781 N THR A 51 8.194 -1.430 -4.180 1.00 0.00 N ATOM 782 CA THR A 51 6.815 -0.999 -4.210 1.00 0.00 C ATOM 783 C THR A 51 5.859 -2.136 -3.913 1.00 0.00 C ATOM 784 O THR A 51 6.053 -3.257 -4.379 1.00 0.00 O ATOM 785 CB THR A 51 6.516 -0.407 -5.577 1.00 0.00 C ATOM 786 OG1 THR A 51 6.818 -1.333 -6.606 1.00 0.00 O ATOM 787 CG2 THR A 51 7.302 0.850 -5.836 1.00 0.00 C ATOM 0 H THR A 51 8.363 -2.333 -4.623 1.00 0.00 H new ATOM 0 HA THR A 51 6.671 -0.249 -3.433 1.00 0.00 H new ATOM 0 HB THR A 51 5.452 -0.170 -5.579 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.617 -0.931 -7.477 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.055 1.236 -6.825 1.00 0.00 H new ATOM 0 HG22 THR A 51 7.053 1.597 -5.082 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.368 0.629 -5.789 1.00 0.00 H new ATOM 795 N PHE A 52 4.806 -1.834 -3.166 1.00 0.00 N ATOM 796 CA PHE A 52 3.797 -2.835 -2.841 1.00 0.00 C ATOM 797 C PHE A 52 2.491 -2.493 -3.538 1.00 0.00 C ATOM 798 O PHE A 52 2.185 -1.325 -3.759 1.00 0.00 O ATOM 799 CB PHE A 52 3.570 -2.969 -1.323 1.00 0.00 C ATOM 800 CG PHE A 52 4.527 -2.195 -0.451 1.00 0.00 C ATOM 801 CD1 PHE A 52 4.645 -0.820 -0.558 1.00 0.00 C ATOM 802 CD2 PHE A 52 5.318 -2.859 0.476 1.00 0.00 C ATOM 803 CE1 PHE A 52 5.533 -0.125 0.237 1.00 0.00 C ATOM 804 CE2 PHE A 52 6.202 -2.171 1.272 1.00 0.00 C ATOM 805 CZ PHE A 52 6.314 -0.805 1.152 1.00 0.00 C ATOM 0 H PHE A 52 4.628 -0.909 -2.775 1.00 0.00 H new ATOM 0 HA PHE A 52 4.165 -3.798 -3.195 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.555 -2.644 -1.095 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.635 -4.024 -1.056 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.035 -0.285 -1.271 1.00 0.00 H new ATOM 0 HD2 PHE A 52 5.238 -3.932 0.573 1.00 0.00 H new ATOM 0 HE1 PHE A 52 5.617 0.948 0.144 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.808 -2.702 1.991 1.00 0.00 H new ATOM 0 HZ PHE A 52 7.013 -0.264 1.773 1.00 0.00 H new ATOM 815 N THR A 53 1.726 -3.513 -3.903 1.00 0.00 N ATOM 816 CA THR A 53 0.468 -3.299 -4.587 1.00 0.00 C ATOM 817 C THR A 53 -0.678 -3.978 -3.832 1.00 0.00 C ATOM 818 O THR A 53 -0.864 -5.186 -3.951 1.00 0.00 O ATOM 819 CB THR A 53 0.571 -3.842 -6.016 1.00 0.00 C ATOM 820 OG1 THR A 53 1.356 -2.991 -6.828 1.00 0.00 O ATOM 821 CG2 THR A 53 -0.768 -4.016 -6.688 1.00 0.00 C ATOM 0 H THR A 53 1.958 -4.492 -3.735 1.00 0.00 H new ATOM 0 HA THR A 53 0.256 -2.230 -4.624 1.00 0.00 H new ATOM 0 HB THR A 53 1.037 -4.822 -5.914 1.00 0.00 H new ATOM 0 HG1 THR A 53 1.408 -3.360 -7.734 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.621 -4.403 -7.696 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.375 -4.717 -6.115 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.277 -3.054 -6.740 1.00 0.00 H new ATOM 829 N VAL A 54 -1.447 -3.198 -3.066 1.00 0.00 N ATOM 830 CA VAL A 54 -2.566 -3.753 -2.306 1.00 0.00 C ATOM 831 C VAL A 54 -3.738 -4.055 -3.226 1.00 0.00 C ATOM 832 O VAL A 54 -4.544 -3.187 -3.546 1.00 0.00 O ATOM 833 CB VAL A 54 -3.006 -2.807 -1.153 1.00 0.00 C ATOM 834 CG1 VAL A 54 -4.516 -2.822 -0.931 1.00 0.00 C ATOM 835 CG2 VAL A 54 -2.297 -3.185 0.133 1.00 0.00 C ATOM 0 H VAL A 54 -1.316 -2.192 -2.958 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.226 -4.684 -1.854 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.727 -1.795 -1.447 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.771 -2.145 -0.115 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -5.021 -2.499 -1.842 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.836 -3.832 -0.677 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -2.613 -2.516 0.933 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -2.548 -4.212 0.399 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.219 -3.100 -0.007 1.00 0.00 H new ATOM 845 N GLN A 55 -3.821 -5.297 -3.654 1.00 0.00 N ATOM 846 CA GLN A 55 -4.884 -5.718 -4.549 1.00 0.00 C ATOM 847 C GLN A 55 -5.941 -6.526 -3.805 1.00 0.00 C ATOM 848 O GLN A 55 -5.640 -7.544 -3.182 1.00 0.00 O ATOM 849 CB GLN A 55 -4.312 -6.550 -5.693 1.00 0.00 C ATOM 850 CG GLN A 55 -3.619 -5.743 -6.776 1.00 0.00 C ATOM 851 CD GLN A 55 -2.374 -6.429 -7.303 1.00 0.00 C ATOM 852 OE1 GLN A 55 -1.710 -7.175 -6.583 1.00 0.00 O ATOM 853 NE2 GLN A 55 -2.051 -6.180 -8.567 1.00 0.00 N ATOM 0 H GLN A 55 -3.166 -6.035 -3.398 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.356 -4.822 -4.953 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -3.602 -7.268 -5.283 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -5.120 -7.124 -6.147 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -4.313 -5.574 -7.599 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -3.350 -4.764 -6.380 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -2.630 -5.555 -9.128 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -1.224 -6.614 -8.977 1.00 0.00 H new ATOM 862 N ALA A 56 -7.182 -6.065 -3.881 1.00 0.00 N ATOM 863 CA ALA A 56 -8.296 -6.740 -3.225 1.00 0.00 C ATOM 864 C ALA A 56 -9.079 -7.591 -4.218 1.00 0.00 C ATOM 865 O ALA A 56 -9.681 -8.597 -3.788 1.00 0.00 O ATOM 866 CB ALA A 56 -9.212 -5.723 -2.561 1.00 0.00 C ATOM 867 OXT ALA A 56 -9.087 -7.244 -5.418 1.00 0.00 O ATOM 0 H ALA A 56 -7.444 -5.223 -4.393 1.00 0.00 H new ATOM 0 HA ALA A 56 -7.890 -7.401 -2.459 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -10.039 -6.241 -2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -8.650 -5.159 -1.817 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.604 -5.040 -3.315 1.00 0.00 H new TER 873 ALA A 56