USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 498 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 1 MET N :NH3+ -131:sc= 1.02 (180deg=-0.66) USER MOD Set 1.2: A 22 THR OG1 : rot -120:sc= 0.924 USER MOD Set 2.1: A 1 MET CE :methyl 146:sc= -0.018 (180deg=0) USER MOD Set 2.2: A 2 ASN : amide:sc= -0.069 K(o=-0.087,f=-1.6!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0348 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -0.245 X(o=-0.24,f=-0.05) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.4 USER MOD Single : A 50 GLN : amide:sc= -0.0286 K(o=-0.029,f=-3.6!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.255 6.751 -4.332 1.00 0.00 N ATOM 2 CA MET A 1 3.963 5.746 -5.392 1.00 0.00 C ATOM 3 C MET A 1 3.938 4.329 -4.818 1.00 0.00 C ATOM 4 O MET A 1 2.901 3.663 -4.832 1.00 0.00 O ATOM 5 CB MET A 1 5.031 5.865 -6.485 1.00 0.00 C ATOM 6 CG MET A 1 4.782 4.968 -7.687 1.00 0.00 C ATOM 7 SD MET A 1 6.174 4.944 -8.833 1.00 0.00 S ATOM 8 CE MET A 1 6.252 3.200 -9.234 1.00 0.00 C ATOM 0 H1 MET A 1 3.561 7.524 -4.386 1.00 0.00 H new ATOM 0 H2 MET A 1 4.196 6.297 -3.398 1.00 0.00 H new ATOM 0 H3 MET A 1 5.212 7.134 -4.471 1.00 0.00 H new ATOM 0 HA MET A 1 2.977 5.942 -5.813 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.080 6.901 -6.821 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.004 5.622 -6.057 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.581 3.953 -7.343 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.890 5.309 -8.212 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.570 3.079 -10.269 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.966 2.707 -8.575 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.267 2.752 -9.102 1.00 0.00 H new ATOM 20 N ASN A 2 5.084 3.878 -4.309 1.00 0.00 N ATOM 21 CA ASN A 2 5.199 2.547 -3.721 1.00 0.00 C ATOM 22 C ASN A 2 5.586 2.640 -2.248 1.00 0.00 C ATOM 23 O ASN A 2 6.293 3.565 -1.841 1.00 0.00 O ATOM 24 CB ASN A 2 6.235 1.713 -4.481 1.00 0.00 C ATOM 25 CG ASN A 2 5.708 1.185 -5.805 1.00 0.00 C ATOM 26 OD1 ASN A 2 4.499 1.141 -6.035 1.00 0.00 O ATOM 27 ND2 ASN A 2 6.617 0.779 -6.685 1.00 0.00 N ATOM 0 H ASN A 2 5.949 4.419 -4.293 1.00 0.00 H new ATOM 0 HA ASN A 2 4.228 2.058 -3.797 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.121 2.321 -4.664 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.547 0.874 -3.859 1.00 0.00 H new ATOM 0 HD21 ASN A 2 6.323 0.414 -7.591 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.609 0.832 -6.455 1.00 0.00 H new ATOM 34 N VAL A 3 5.123 1.676 -1.456 1.00 0.00 N ATOM 35 CA VAL A 3 5.421 1.644 -0.027 1.00 0.00 C ATOM 36 C VAL A 3 5.734 0.223 0.435 1.00 0.00 C ATOM 37 O VAL A 3 5.085 -0.735 0.009 1.00 0.00 O ATOM 38 CB VAL A 3 4.258 2.211 0.817 1.00 0.00 C ATOM 39 CG1 VAL A 3 4.005 3.672 0.474 1.00 0.00 C ATOM 40 CG2 VAL A 3 2.993 1.386 0.620 1.00 0.00 C ATOM 0 H VAL A 3 4.539 0.905 -1.781 1.00 0.00 H new ATOM 0 HA VAL A 3 6.297 2.275 0.124 1.00 0.00 H new ATOM 0 HB VAL A 3 4.542 2.151 1.868 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.182 4.051 1.080 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.904 4.254 0.678 1.00 0.00 H new ATOM 0 HG13 VAL A 3 3.748 3.759 -0.582 1.00 0.00 H new ATOM 0 HG21 VAL A 3 2.188 1.804 1.224 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.706 1.406 -0.431 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.179 0.356 0.926 1.00 0.00 H new ATOM 50 N THR A 4 6.731 0.092 1.308 1.00 0.00 N ATOM 51 CA THR A 4 7.124 -1.216 1.825 1.00 0.00 C ATOM 52 C THR A 4 6.109 -1.699 2.854 1.00 0.00 C ATOM 53 O THR A 4 5.970 -1.109 3.928 1.00 0.00 O ATOM 54 CB THR A 4 8.522 -1.157 2.452 1.00 0.00 C ATOM 55 OG1 THR A 4 9.279 -0.089 1.906 1.00 0.00 O ATOM 56 CG2 THR A 4 9.319 -2.429 2.254 1.00 0.00 C ATOM 0 H THR A 4 7.279 0.872 1.671 1.00 0.00 H new ATOM 0 HA THR A 4 7.151 -1.919 0.993 1.00 0.00 H new ATOM 0 HB THR A 4 8.351 -1.012 3.519 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.166 -0.070 2.322 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.298 -2.321 2.721 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.789 -3.265 2.710 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.445 -2.617 1.188 1.00 0.00 H new ATOM 64 N VAL A 5 5.395 -2.769 2.515 1.00 0.00 N ATOM 65 CA VAL A 5 4.382 -3.327 3.404 1.00 0.00 C ATOM 66 C VAL A 5 4.785 -4.711 3.909 1.00 0.00 C ATOM 67 O VAL A 5 5.282 -5.544 3.147 1.00 0.00 O ATOM 68 CB VAL A 5 3.005 -3.418 2.708 1.00 0.00 C ATOM 69 CG1 VAL A 5 2.457 -2.026 2.421 1.00 0.00 C ATOM 70 CG2 VAL A 5 3.095 -4.234 1.426 1.00 0.00 C ATOM 0 H VAL A 5 5.500 -3.267 1.631 1.00 0.00 H new ATOM 0 HA VAL A 5 4.304 -2.648 4.253 1.00 0.00 H new ATOM 0 HB VAL A 5 2.317 -3.927 3.384 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.487 -2.111 1.931 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.344 -1.479 3.357 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.147 -1.490 1.769 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.113 -4.283 0.956 1.00 0.00 H new ATOM 0 HG22 VAL A 5 3.801 -3.762 0.743 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.436 -5.243 1.660 1.00 0.00 H new ATOM 80 N GLU A 6 4.562 -4.949 5.199 1.00 0.00 N ATOM 81 CA GLU A 6 4.894 -6.230 5.811 1.00 0.00 C ATOM 82 C GLU A 6 3.720 -7.197 5.691 1.00 0.00 C ATOM 83 O GLU A 6 2.654 -6.968 6.268 1.00 0.00 O ATOM 84 CB GLU A 6 5.271 -6.035 7.283 1.00 0.00 C ATOM 85 CG GLU A 6 6.696 -6.453 7.609 1.00 0.00 C ATOM 86 CD GLU A 6 6.754 -7.719 8.441 1.00 0.00 C ATOM 87 OE1 GLU A 6 6.671 -7.617 9.683 1.00 0.00 O ATOM 88 OE2 GLU A 6 6.880 -8.812 7.850 1.00 0.00 O ATOM 0 H GLU A 6 4.152 -4.270 5.840 1.00 0.00 H new ATOM 0 HA GLU A 6 5.749 -6.654 5.284 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.140 -4.985 7.546 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.582 -6.608 7.904 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.247 -6.606 6.681 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.194 -5.646 8.146 1.00 0.00 H new ATOM 95 N VAL A 7 3.920 -8.275 4.935 1.00 0.00 N ATOM 96 CA VAL A 7 2.878 -9.276 4.736 1.00 0.00 C ATOM 97 C VAL A 7 2.940 -10.352 5.817 1.00 0.00 C ATOM 98 O VAL A 7 4.012 -10.856 6.143 1.00 0.00 O ATOM 99 CB VAL A 7 2.967 -9.938 3.339 1.00 0.00 C ATOM 100 CG1 VAL A 7 2.532 -8.963 2.255 1.00 0.00 C ATOM 101 CG2 VAL A 7 4.373 -10.448 3.063 1.00 0.00 C ATOM 0 H VAL A 7 4.795 -8.476 4.451 1.00 0.00 H new ATOM 0 HA VAL A 7 1.924 -8.752 4.804 1.00 0.00 H new ATOM 0 HB VAL A 7 2.290 -10.792 3.329 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.602 -9.447 1.281 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.502 -8.655 2.434 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.180 -8.087 2.272 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.406 -10.908 2.075 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.076 -9.616 3.099 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.647 -11.187 3.816 1.00 0.00 H new ATOM 111 N VAL A 8 1.782 -10.688 6.376 1.00 0.00 N ATOM 112 CA VAL A 8 1.697 -11.699 7.432 1.00 0.00 C ATOM 113 C VAL A 8 2.245 -13.047 6.961 1.00 0.00 C ATOM 114 O VAL A 8 1.911 -13.517 5.871 1.00 0.00 O ATOM 115 CB VAL A 8 0.244 -11.891 7.919 1.00 0.00 C ATOM 116 CG1 VAL A 8 0.196 -12.826 9.119 1.00 0.00 C ATOM 117 CG2 VAL A 8 -0.392 -10.549 8.257 1.00 0.00 C ATOM 0 H VAL A 8 0.886 -10.276 6.117 1.00 0.00 H new ATOM 0 HA VAL A 8 2.305 -11.333 8.259 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.328 -12.346 7.110 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.837 -12.947 9.445 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.604 -13.797 8.840 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.786 -12.404 9.933 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.415 -10.707 8.598 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.182 -10.063 9.045 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.399 -9.916 7.370 1.00 0.00 H new ATOM 127 N GLY A 9 3.091 -13.662 7.793 1.00 0.00 N ATOM 128 CA GLY A 9 3.679 -14.950 7.455 1.00 0.00 C ATOM 129 C GLY A 9 4.887 -14.816 6.546 1.00 0.00 C ATOM 130 O GLY A 9 5.993 -15.220 6.908 1.00 0.00 O ATOM 0 H GLY A 9 3.379 -13.288 8.697 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.972 -15.463 8.371 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.928 -15.572 6.967 1.00 0.00 H new ATOM 134 N GLU A 10 4.669 -14.243 5.365 1.00 0.00 N ATOM 135 CA GLU A 10 5.733 -14.042 4.385 1.00 0.00 C ATOM 136 C GLU A 10 6.608 -12.846 4.766 1.00 0.00 C ATOM 137 O GLU A 10 6.227 -12.037 5.610 1.00 0.00 O ATOM 138 CB GLU A 10 5.133 -13.838 2.989 1.00 0.00 C ATOM 139 CG GLU A 10 5.861 -14.598 1.890 1.00 0.00 C ATOM 140 CD GLU A 10 5.601 -16.093 1.938 1.00 0.00 C ATOM 141 OE1 GLU A 10 6.167 -16.768 2.824 1.00 0.00 O ATOM 142 OE2 GLU A 10 4.831 -16.590 1.089 1.00 0.00 O ATOM 0 H GLU A 10 3.755 -13.907 5.061 1.00 0.00 H new ATOM 0 HA GLU A 10 6.361 -14.933 4.374 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.089 -14.150 3.003 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.144 -12.774 2.751 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.551 -14.211 0.920 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.932 -14.417 1.978 1.00 0.00 H new ATOM 149 N GLU A 11 7.789 -12.753 4.148 1.00 0.00 N ATOM 150 CA GLU A 11 8.729 -11.657 4.418 1.00 0.00 C ATOM 151 C GLU A 11 8.114 -10.292 4.052 1.00 0.00 C ATOM 152 O GLU A 11 6.903 -10.105 4.142 1.00 0.00 O ATOM 153 CB GLU A 11 10.034 -11.892 3.642 1.00 0.00 C ATOM 154 CG GLU A 11 11.290 -11.541 4.433 1.00 0.00 C ATOM 155 CD GLU A 11 12.486 -12.412 4.079 1.00 0.00 C ATOM 156 OE1 GLU A 11 12.286 -13.590 3.708 1.00 0.00 O ATOM 157 OE2 GLU A 11 13.627 -11.915 4.179 1.00 0.00 O ATOM 0 H GLU A 11 8.119 -13.425 3.455 1.00 0.00 H new ATOM 0 HA GLU A 11 8.947 -11.642 5.486 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.085 -12.939 3.343 1.00 0.00 H new ATOM 0 HB3 GLU A 11 10.014 -11.299 2.727 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.544 -10.496 4.254 1.00 0.00 H new ATOM 0 HG3 GLU A 11 11.080 -11.640 5.498 1.00 0.00 H new ATOM 164 N THR A 12 8.945 -9.333 3.641 1.00 0.00 N ATOM 165 CA THR A 12 8.448 -8.008 3.280 1.00 0.00 C ATOM 166 C THR A 12 8.319 -7.875 1.765 1.00 0.00 C ATOM 167 O THR A 12 9.221 -8.260 1.018 1.00 0.00 O ATOM 168 CB THR A 12 9.371 -6.912 3.825 1.00 0.00 C ATOM 169 OG1 THR A 12 10.039 -7.344 5.001 1.00 0.00 O ATOM 170 CG2 THR A 12 8.640 -5.630 4.160 1.00 0.00 C ATOM 0 H THR A 12 9.954 -9.448 3.551 1.00 0.00 H new ATOM 0 HA THR A 12 7.462 -7.887 3.728 1.00 0.00 H new ATOM 0 HB THR A 12 10.081 -6.713 3.023 1.00 0.00 H new ATOM 0 HG1 THR A 12 10.623 -6.628 5.328 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.350 -4.895 4.541 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.160 -5.240 3.263 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.883 -5.830 4.919 1.00 0.00 H new ATOM 178 N SER A 13 7.183 -7.337 1.321 1.00 0.00 N ATOM 179 CA SER A 13 6.916 -7.159 -0.104 1.00 0.00 C ATOM 180 C SER A 13 6.518 -5.718 -0.414 1.00 0.00 C ATOM 181 O SER A 13 6.144 -4.957 0.481 1.00 0.00 O ATOM 182 CB SER A 13 5.808 -8.115 -0.565 1.00 0.00 C ATOM 183 OG SER A 13 5.717 -9.256 0.276 1.00 0.00 O ATOM 0 H SER A 13 6.431 -7.016 1.931 1.00 0.00 H new ATOM 0 HA SER A 13 7.834 -7.387 -0.646 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.853 -7.590 -0.571 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.004 -8.432 -1.589 1.00 0.00 H new ATOM 0 HG SER A 13 5.001 -9.843 -0.045 1.00 0.00 H new ATOM 189 N GLU A 14 6.600 -5.353 -1.691 1.00 0.00 N ATOM 190 CA GLU A 14 6.246 -4.008 -2.130 1.00 0.00 C ATOM 191 C GLU A 14 4.858 -4.001 -2.760 1.00 0.00 C ATOM 192 O GLU A 14 4.600 -4.723 -3.726 1.00 0.00 O ATOM 193 CB GLU A 14 7.280 -3.482 -3.127 1.00 0.00 C ATOM 194 CG GLU A 14 8.721 -3.704 -2.687 1.00 0.00 C ATOM 195 CD GLU A 14 9.613 -2.506 -2.958 1.00 0.00 C ATOM 196 OE1 GLU A 14 9.521 -1.928 -4.063 1.00 0.00 O ATOM 197 OE2 GLU A 14 10.407 -2.146 -2.064 1.00 0.00 O ATOM 0 H GLU A 14 6.909 -5.972 -2.440 1.00 0.00 H new ATOM 0 HA GLU A 14 6.237 -3.354 -1.258 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.124 -3.969 -4.090 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.116 -2.415 -3.279 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.739 -3.930 -1.621 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.124 -4.575 -3.205 1.00 0.00 H new ATOM 204 N VAL A 15 3.967 -3.189 -2.198 1.00 0.00 N ATOM 205 CA VAL A 15 2.597 -3.086 -2.689 1.00 0.00 C ATOM 206 C VAL A 15 2.194 -1.624 -2.875 1.00 0.00 C ATOM 207 O VAL A 15 2.691 -0.739 -2.173 1.00 0.00 O ATOM 208 CB VAL A 15 1.610 -3.779 -1.720 1.00 0.00 C ATOM 209 CG1 VAL A 15 0.166 -3.549 -2.145 1.00 0.00 C ATOM 210 CG2 VAL A 15 1.909 -5.270 -1.625 1.00 0.00 C ATOM 0 H VAL A 15 4.171 -2.590 -1.398 1.00 0.00 H new ATOM 0 HA VAL A 15 2.554 -3.589 -3.655 1.00 0.00 H new ATOM 0 HB VAL A 15 1.743 -3.335 -0.734 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.503 -4.048 -1.444 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.046 -2.480 -2.150 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.012 -3.954 -3.145 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.204 -5.739 -0.939 1.00 0.00 H new ATOM 0 HG22 VAL A 15 1.812 -5.724 -2.611 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.925 -5.415 -1.257 1.00 0.00 H new ATOM 220 N ALA A 16 1.287 -1.378 -3.820 1.00 0.00 N ATOM 221 CA ALA A 16 0.815 -0.028 -4.096 1.00 0.00 C ATOM 222 C ALA A 16 -0.318 0.351 -3.150 1.00 0.00 C ATOM 223 O ALA A 16 -1.224 -0.447 -2.897 1.00 0.00 O ATOM 224 CB ALA A 16 0.361 0.093 -5.544 1.00 0.00 C ATOM 0 H ALA A 16 0.866 -2.099 -4.406 1.00 0.00 H new ATOM 0 HA ALA A 16 1.643 0.662 -3.933 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.012 1.108 -5.732 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.196 -0.132 -6.207 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.450 -0.610 -5.731 1.00 0.00 H new ATOM 230 N VAL A 17 -0.256 1.572 -2.629 1.00 0.00 N ATOM 231 CA VAL A 17 -1.273 2.066 -1.702 1.00 0.00 C ATOM 232 C VAL A 17 -2.034 3.253 -2.287 1.00 0.00 C ATOM 233 O VAL A 17 -1.521 3.972 -3.147 1.00 0.00 O ATOM 234 CB VAL A 17 -0.656 2.489 -0.350 1.00 0.00 C ATOM 235 CG1 VAL A 17 -0.159 1.275 0.420 1.00 0.00 C ATOM 236 CG2 VAL A 17 0.471 3.491 -0.560 1.00 0.00 C ATOM 0 H VAL A 17 0.488 2.240 -2.832 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.964 1.239 -1.537 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.435 2.972 0.241 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.271 1.597 1.368 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.992 0.599 0.611 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.601 0.758 -0.166 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.890 3.775 0.405 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.249 3.040 -1.175 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.081 4.377 -1.061 1.00 0.00 H new ATOM 246 N ASP A 18 -3.261 3.453 -1.805 1.00 0.00 N ATOM 247 CA ASP A 18 -4.101 4.556 -2.268 1.00 0.00 C ATOM 248 C ASP A 18 -3.818 5.830 -1.472 1.00 0.00 C ATOM 249 O ASP A 18 -3.799 6.927 -2.031 1.00 0.00 O ATOM 250 CB ASP A 18 -5.588 4.189 -2.164 1.00 0.00 C ATOM 251 CG ASP A 18 -6.015 3.847 -0.748 1.00 0.00 C ATOM 252 OD1 ASP A 18 -5.851 2.675 -0.347 1.00 0.00 O ATOM 253 OD2 ASP A 18 -6.513 4.749 -0.043 1.00 0.00 O ATOM 0 H ASP A 18 -3.695 2.865 -1.094 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.860 4.741 -3.315 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.189 5.022 -2.528 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.794 3.339 -2.815 1.00 0.00 H new ATOM 258 N ASP A 19 -3.590 5.676 -0.165 1.00 0.00 N ATOM 259 CA ASP A 19 -3.300 6.816 0.705 1.00 0.00 C ATOM 260 C ASP A 19 -2.046 7.567 0.243 1.00 0.00 C ATOM 261 O ASP A 19 -1.862 8.738 0.580 1.00 0.00 O ATOM 262 CB ASP A 19 -3.117 6.349 2.151 1.00 0.00 C ATOM 263 CG ASP A 19 -4.427 5.964 2.814 1.00 0.00 C ATOM 264 OD1 ASP A 19 -4.910 4.838 2.569 1.00 0.00 O ATOM 265 OD2 ASP A 19 -4.966 6.785 3.586 1.00 0.00 O ATOM 0 H ASP A 19 -3.601 4.775 0.312 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.148 7.498 0.649 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -2.441 5.494 2.169 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.643 7.143 2.727 1.00 0.00 H new ATOM 270 N ASP A 20 -1.190 6.881 -0.525 1.00 0.00 N ATOM 271 CA ASP A 20 0.048 7.465 -1.039 1.00 0.00 C ATOM 272 C ASP A 20 -0.178 8.869 -1.601 1.00 0.00 C ATOM 273 O ASP A 20 0.580 9.791 -1.299 1.00 0.00 O ATOM 274 CB ASP A 20 0.648 6.560 -2.126 1.00 0.00 C ATOM 275 CG ASP A 20 2.041 6.054 -1.785 1.00 0.00 C ATOM 276 OD1 ASP A 20 2.753 6.724 -1.009 1.00 0.00 O ATOM 277 OD2 ASP A 20 2.426 4.989 -2.308 1.00 0.00 O ATOM 0 H ASP A 20 -1.338 5.911 -0.804 1.00 0.00 H new ATOM 0 HA ASP A 20 0.745 7.546 -0.205 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.012 5.707 -2.284 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.689 7.111 -3.066 1.00 0.00 H new ATOM 282 N GLY A 21 -1.219 9.025 -2.425 1.00 0.00 N ATOM 283 CA GLY A 21 -1.510 10.325 -3.014 1.00 0.00 C ATOM 284 C GLY A 21 -0.850 10.531 -4.368 1.00 0.00 C ATOM 285 O GLY A 21 -1.150 11.496 -5.073 1.00 0.00 O ATOM 0 H GLY A 21 -1.861 8.279 -2.693 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.589 10.434 -3.123 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.178 11.108 -2.332 1.00 0.00 H new ATOM 289 N THR A 22 0.057 9.629 -4.717 1.00 0.00 N ATOM 290 CA THR A 22 0.788 9.701 -5.980 1.00 0.00 C ATOM 291 C THR A 22 0.006 9.028 -7.114 1.00 0.00 C ATOM 292 O THR A 22 -1.093 8.513 -6.904 1.00 0.00 O ATOM 293 CB THR A 22 2.172 9.047 -5.832 1.00 0.00 C ATOM 294 OG1 THR A 22 2.614 9.079 -4.483 1.00 0.00 O ATOM 295 CG2 THR A 22 3.243 9.711 -6.672 1.00 0.00 C ATOM 0 H THR A 22 0.308 8.829 -4.137 1.00 0.00 H new ATOM 0 HA THR A 22 0.915 10.753 -6.235 1.00 0.00 H new ATOM 0 HB THR A 22 2.035 8.022 -6.178 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.455 9.578 -4.426 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.194 9.200 -6.520 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.966 9.656 -7.725 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.341 10.756 -6.377 1.00 0.00 H new ATOM 303 N TYR A 23 0.585 9.045 -8.319 1.00 0.00 N ATOM 304 CA TYR A 23 -0.046 8.448 -9.500 1.00 0.00 C ATOM 305 C TYR A 23 -0.378 6.974 -9.273 1.00 0.00 C ATOM 306 O TYR A 23 -1.360 6.467 -9.817 1.00 0.00 O ATOM 307 CB TYR A 23 0.863 8.592 -10.724 1.00 0.00 C ATOM 308 CG TYR A 23 0.824 9.969 -11.349 1.00 0.00 C ATOM 309 CD1 TYR A 23 1.513 11.032 -10.779 1.00 0.00 C ATOM 310 CD2 TYR A 23 0.094 10.206 -12.508 1.00 0.00 C ATOM 311 CE1 TYR A 23 1.477 12.292 -11.344 1.00 0.00 C ATOM 312 CE2 TYR A 23 0.054 11.463 -13.080 1.00 0.00 C ATOM 313 CZ TYR A 23 0.746 12.503 -12.495 1.00 0.00 C ATOM 314 OH TYR A 23 0.706 13.757 -13.062 1.00 0.00 O ATOM 0 H TYR A 23 1.495 9.468 -8.502 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.978 8.984 -9.679 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.888 8.363 -10.434 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.571 7.854 -11.472 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.087 10.871 -9.878 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.450 9.395 -12.969 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.018 13.108 -10.887 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.517 11.631 -13.981 1.00 0.00 H new ATOM 0 HH TYR A 23 0.148 13.734 -13.868 1.00 0.00 H new ATOM 324 N ALA A 24 0.440 6.292 -8.465 1.00 0.00 N ATOM 325 CA ALA A 24 0.223 4.878 -8.167 1.00 0.00 C ATOM 326 C ALA A 24 -1.178 4.640 -7.602 1.00 0.00 C ATOM 327 O ALA A 24 -1.795 3.616 -7.883 1.00 0.00 O ATOM 328 CB ALA A 24 1.272 4.374 -7.189 1.00 0.00 C ATOM 0 H ALA A 24 1.256 6.698 -8.008 1.00 0.00 H new ATOM 0 HA ALA A 24 0.313 4.323 -9.101 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.096 3.319 -6.978 1.00 0.00 H new ATOM 0 HB2 ALA A 24 2.264 4.496 -7.624 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.210 4.945 -6.262 1.00 0.00 H new ATOM 334 N ASP A 25 -1.678 5.595 -6.813 1.00 0.00 N ATOM 335 CA ASP A 25 -3.013 5.485 -6.224 1.00 0.00 C ATOM 336 C ASP A 25 -4.087 5.463 -7.313 1.00 0.00 C ATOM 337 O ASP A 25 -5.009 4.644 -7.271 1.00 0.00 O ATOM 338 CB ASP A 25 -3.259 6.657 -5.264 1.00 0.00 C ATOM 339 CG ASP A 25 -4.709 6.785 -4.816 1.00 0.00 C ATOM 340 OD1 ASP A 25 -5.408 5.753 -4.728 1.00 0.00 O ATOM 341 OD2 ASP A 25 -5.143 7.924 -4.550 1.00 0.00 O ATOM 0 H ASP A 25 -1.179 6.450 -6.569 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.070 4.549 -5.669 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.626 6.535 -4.385 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.955 7.584 -5.750 1.00 0.00 H new ATOM 346 N LEU A 26 -3.954 6.358 -8.292 1.00 0.00 N ATOM 347 CA LEU A 26 -4.907 6.439 -9.397 1.00 0.00 C ATOM 348 C LEU A 26 -4.951 5.124 -10.173 1.00 0.00 C ATOM 349 O LEU A 26 -6.029 4.594 -10.449 1.00 0.00 O ATOM 350 CB LEU A 26 -4.536 7.591 -10.339 1.00 0.00 C ATOM 351 CG LEU A 26 -5.709 8.238 -11.088 1.00 0.00 C ATOM 352 CD1 LEU A 26 -6.487 7.198 -11.883 1.00 0.00 C ATOM 353 CD2 LEU A 26 -6.628 8.968 -10.117 1.00 0.00 C ATOM 0 H LEU A 26 -3.195 7.037 -8.342 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.896 6.628 -8.979 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.029 8.362 -9.759 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.820 7.221 -11.072 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.302 8.966 -11.790 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.313 7.682 -12.405 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.826 6.726 -12.610 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.880 6.441 -11.205 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.453 9.420 -10.667 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.022 8.261 -9.388 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.067 9.747 -9.600 1.00 0.00 H new ATOM 365 N VAL A 27 -3.773 4.597 -10.511 1.00 0.00 N ATOM 366 CA VAL A 27 -3.681 3.335 -11.249 1.00 0.00 C ATOM 367 C VAL A 27 -4.074 2.149 -10.366 1.00 0.00 C ATOM 368 O VAL A 27 -4.650 1.172 -10.848 1.00 0.00 O ATOM 369 CB VAL A 27 -2.267 3.099 -11.830 1.00 0.00 C ATOM 370 CG1 VAL A 27 -1.969 4.102 -12.936 1.00 0.00 C ATOM 371 CG2 VAL A 27 -1.206 3.170 -10.741 1.00 0.00 C ATOM 0 H VAL A 27 -2.873 5.022 -10.287 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.382 3.413 -12.080 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.242 2.096 -12.256 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.970 3.920 -13.332 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.702 3.991 -13.735 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.021 5.114 -12.534 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.223 3.000 -11.179 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.230 4.154 -10.273 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.405 2.406 -9.989 1.00 0.00 H new ATOM 381 N ARG A 28 -3.764 2.247 -9.070 1.00 0.00 N ATOM 382 CA ARG A 28 -4.089 1.191 -8.113 1.00 0.00 C ATOM 383 C ARG A 28 -5.601 0.985 -8.025 1.00 0.00 C ATOM 384 O ARG A 28 -6.074 -0.150 -7.964 1.00 0.00 O ATOM 385 CB ARG A 28 -3.521 1.534 -6.731 1.00 0.00 C ATOM 386 CG ARG A 28 -3.945 0.570 -5.635 1.00 0.00 C ATOM 387 CD ARG A 28 -5.093 1.134 -4.810 1.00 0.00 C ATOM 388 NE ARG A 28 -5.274 0.406 -3.554 1.00 0.00 N ATOM 389 CZ ARG A 28 -5.893 -0.775 -3.457 1.00 0.00 C ATOM 390 NH1 ARG A 28 -6.398 -1.365 -4.540 1.00 0.00 N ATOM 391 NH2 ARG A 28 -6.010 -1.366 -2.272 1.00 0.00 N ATOM 0 H ARG A 28 -3.287 3.050 -8.661 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.636 0.263 -8.461 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.433 1.547 -6.789 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.838 2.541 -6.458 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.247 -0.378 -6.080 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.096 0.361 -4.984 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.903 2.186 -4.595 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.014 1.089 -5.391 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.905 0.825 -2.700 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.314 -0.916 -5.452 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.869 -2.266 -4.457 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.628 -0.918 -1.439 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.482 -2.267 -2.196 1.00 0.00 H new ATOM 405 N ALA A 29 -6.352 2.090 -8.029 1.00 0.00 N ATOM 406 CA ALA A 29 -7.813 2.032 -7.962 1.00 0.00 C ATOM 407 C ALA A 29 -8.398 1.282 -9.157 1.00 0.00 C ATOM 408 O ALA A 29 -9.494 0.727 -9.069 1.00 0.00 O ATOM 409 CB ALA A 29 -8.400 3.434 -7.875 1.00 0.00 C ATOM 0 H ALA A 29 -5.971 3.035 -8.078 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.082 1.483 -7.060 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.487 3.371 -7.826 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -8.025 3.931 -6.980 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -8.109 4.006 -8.756 1.00 0.00 H new ATOM 415 N VAL A 30 -7.657 1.253 -10.269 1.00 0.00 N ATOM 416 CA VAL A 30 -8.109 0.549 -11.467 1.00 0.00 C ATOM 417 C VAL A 30 -7.837 -0.958 -11.360 1.00 0.00 C ATOM 418 O VAL A 30 -8.125 -1.711 -12.292 1.00 0.00 O ATOM 419 CB VAL A 30 -7.425 1.099 -12.741 1.00 0.00 C ATOM 420 CG1 VAL A 30 -8.213 0.709 -13.983 1.00 0.00 C ATOM 421 CG2 VAL A 30 -7.265 2.612 -12.661 1.00 0.00 C ATOM 0 H VAL A 30 -6.748 1.706 -10.362 1.00 0.00 H new ATOM 0 HA VAL A 30 -9.183 0.716 -11.543 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.432 0.656 -12.811 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.716 1.105 -14.869 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -8.268 -0.377 -14.053 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -9.221 1.120 -13.918 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.782 2.975 -13.568 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.246 3.077 -12.561 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.653 2.868 -11.796 1.00 0.00 H new ATOM 431 N ASP A 31 -7.299 -1.396 -10.210 1.00 0.00 N ATOM 432 CA ASP A 31 -7.007 -2.805 -9.972 1.00 0.00 C ATOM 433 C ASP A 31 -6.161 -3.397 -11.100 1.00 0.00 C ATOM 434 O ASP A 31 -6.625 -4.240 -11.871 1.00 0.00 O ATOM 435 CB ASP A 31 -8.308 -3.589 -9.793 1.00 0.00 C ATOM 436 CG ASP A 31 -8.095 -4.911 -9.078 1.00 0.00 C ATOM 437 OD1 ASP A 31 -7.661 -5.881 -9.735 1.00 0.00 O ATOM 438 OD2 ASP A 31 -8.359 -4.975 -7.860 1.00 0.00 O ATOM 0 H ASP A 31 -7.059 -0.784 -9.430 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.424 -2.883 -9.054 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -9.018 -2.985 -9.229 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -8.754 -3.775 -10.770 1.00 0.00 H new ATOM 443 N LEU A 32 -4.914 -2.943 -11.190 1.00 0.00 N ATOM 444 CA LEU A 32 -3.995 -3.422 -12.218 1.00 0.00 C ATOM 445 C LEU A 32 -2.686 -3.912 -11.594 1.00 0.00 C ATOM 446 O LEU A 32 -1.610 -3.750 -12.175 1.00 0.00 O ATOM 447 CB LEU A 32 -3.717 -2.311 -13.233 1.00 0.00 C ATOM 448 CG LEU A 32 -4.830 -2.076 -14.257 1.00 0.00 C ATOM 449 CD1 LEU A 32 -5.066 -0.586 -14.457 1.00 0.00 C ATOM 450 CD2 LEU A 32 -4.488 -2.747 -15.579 1.00 0.00 C ATOM 0 H LEU A 32 -4.517 -2.244 -10.563 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.461 -4.263 -12.732 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.540 -1.382 -12.692 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.797 -2.549 -13.767 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.749 -2.520 -13.875 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.861 -0.438 -15.188 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.357 -0.133 -13.509 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.150 -0.118 -14.817 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.290 -2.570 -16.295 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.557 -2.333 -15.967 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.371 -3.819 -15.423 1.00 0.00 H new ATOM 462 N SER A 33 -2.784 -4.515 -10.408 1.00 0.00 N ATOM 463 CA SER A 33 -1.612 -5.029 -9.710 1.00 0.00 C ATOM 464 C SER A 33 -1.580 -6.555 -9.758 1.00 0.00 C ATOM 465 O SER A 33 -2.537 -7.212 -9.344 1.00 0.00 O ATOM 466 CB SER A 33 -1.605 -4.549 -8.255 1.00 0.00 C ATOM 467 OG SER A 33 -0.285 -4.282 -7.811 1.00 0.00 O ATOM 0 H SER A 33 -3.665 -4.658 -9.913 1.00 0.00 H new ATOM 0 HA SER A 33 -0.723 -4.648 -10.212 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.212 -3.648 -8.163 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.060 -5.306 -7.617 1.00 0.00 H new ATOM 0 HG SER A 33 -0.309 -3.976 -6.880 1.00 0.00 H new ATOM 473 N PRO A 34 -0.473 -7.141 -10.263 1.00 0.00 N ATOM 474 CA PRO A 34 -0.320 -8.601 -10.360 1.00 0.00 C ATOM 475 C PRO A 34 -0.535 -9.305 -9.019 1.00 0.00 C ATOM 476 O PRO A 34 -1.035 -10.430 -8.976 1.00 0.00 O ATOM 477 CB PRO A 34 1.126 -8.782 -10.835 1.00 0.00 C ATOM 478 CG PRO A 34 1.469 -7.501 -11.512 1.00 0.00 C ATOM 479 CD PRO A 34 0.714 -6.430 -10.777 1.00 0.00 C ATOM 0 HA PRO A 34 -1.060 -9.039 -11.030 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.796 -8.978 -9.998 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.215 -9.626 -11.519 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.543 -7.316 -11.477 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.185 -7.527 -12.564 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.308 -6.002 -9.969 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.436 -5.609 -11.438 1.00 0.00 H new ATOM 487 N HIS A 35 -0.160 -8.634 -7.928 1.00 0.00 N ATOM 488 CA HIS A 35 -0.318 -9.192 -6.586 1.00 0.00 C ATOM 489 C HIS A 35 -1.785 -9.179 -6.158 1.00 0.00 C ATOM 490 O HIS A 35 -2.274 -10.149 -5.577 1.00 0.00 O ATOM 491 CB HIS A 35 0.529 -8.409 -5.577 1.00 0.00 C ATOM 492 CG HIS A 35 1.552 -9.245 -4.870 1.00 0.00 C ATOM 493 ND1 HIS A 35 1.946 -9.011 -3.569 1.00 0.00 N ATOM 494 CD2 HIS A 35 2.268 -10.316 -5.290 1.00 0.00 C ATOM 495 CE1 HIS A 35 2.858 -9.900 -3.220 1.00 0.00 C ATOM 496 NE2 HIS A 35 3.071 -10.703 -4.245 1.00 0.00 N ATOM 0 H HIS A 35 0.255 -7.703 -7.949 1.00 0.00 H new ATOM 0 HA HIS A 35 0.025 -10.226 -6.610 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.034 -7.594 -6.095 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.131 -7.956 -4.837 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.217 -10.779 -6.264 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.347 -9.960 -2.259 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.726 -11.485 -4.259 1.00 0.00 H new ATOM 505 N GLU A 36 -2.479 -8.073 -6.452 1.00 0.00 N ATOM 506 CA GLU A 36 -3.892 -7.920 -6.104 1.00 0.00 C ATOM 507 C GLU A 36 -4.108 -8.115 -4.604 1.00 0.00 C ATOM 508 O GLU A 36 -4.543 -9.180 -4.159 1.00 0.00 O ATOM 509 CB GLU A 36 -4.749 -8.909 -6.901 1.00 0.00 C ATOM 510 CG GLU A 36 -6.151 -8.399 -7.199 1.00 0.00 C ATOM 511 CD GLU A 36 -6.938 -9.321 -8.116 1.00 0.00 C ATOM 512 OE1 GLU A 36 -6.316 -10.013 -8.951 1.00 0.00 O ATOM 513 OE2 GLU A 36 -8.181 -9.347 -8.001 1.00 0.00 O ATOM 0 H GLU A 36 -2.079 -7.267 -6.933 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.198 -6.906 -6.362 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.247 -9.136 -7.841 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.822 -9.844 -6.345 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.694 -8.278 -6.262 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.083 -7.412 -7.657 1.00 0.00 H new ATOM 520 N VAL A 37 -3.792 -7.080 -3.828 1.00 0.00 N ATOM 521 CA VAL A 37 -3.943 -7.135 -2.376 1.00 0.00 C ATOM 522 C VAL A 37 -4.618 -5.874 -1.837 1.00 0.00 C ATOM 523 O VAL A 37 -4.512 -4.799 -2.431 1.00 0.00 O ATOM 524 CB VAL A 37 -2.578 -7.311 -1.676 1.00 0.00 C ATOM 525 CG1 VAL A 37 -1.950 -8.646 -2.043 1.00 0.00 C ATOM 526 CG2 VAL A 37 -1.639 -6.166 -2.026 1.00 0.00 C ATOM 0 H VAL A 37 -3.430 -6.194 -4.180 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.572 -7.998 -2.159 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.748 -7.297 -0.599 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.989 -8.747 -1.538 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.610 -9.456 -1.733 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -1.800 -8.693 -3.122 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.684 -6.312 -1.521 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.480 -6.142 -3.104 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.080 -5.223 -1.704 1.00 0.00 H new ATOM 536 N THR A 38 -5.304 -6.013 -0.702 1.00 0.00 N ATOM 537 CA THR A 38 -5.987 -4.884 -0.075 1.00 0.00 C ATOM 538 C THR A 38 -5.113 -4.269 1.014 1.00 0.00 C ATOM 539 O THR A 38 -4.792 -4.924 2.008 1.00 0.00 O ATOM 540 CB THR A 38 -7.329 -5.323 0.519 1.00 0.00 C ATOM 541 OG1 THR A 38 -8.033 -6.158 -0.384 1.00 0.00 O ATOM 542 CG2 THR A 38 -8.236 -4.162 0.870 1.00 0.00 C ATOM 0 H THR A 38 -5.401 -6.895 -0.200 1.00 0.00 H new ATOM 0 HA THR A 38 -6.175 -4.134 -0.843 1.00 0.00 H new ATOM 0 HB THR A 38 -7.076 -5.858 1.434 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.886 -6.428 0.017 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.169 -4.542 1.286 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.744 -3.525 1.605 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.448 -3.582 -0.028 1.00 0.00 H new ATOM 550 N VAL A 39 -4.732 -3.009 0.820 1.00 0.00 N ATOM 551 CA VAL A 39 -3.895 -2.303 1.783 1.00 0.00 C ATOM 552 C VAL A 39 -4.676 -1.192 2.484 1.00 0.00 C ATOM 553 O VAL A 39 -5.369 -0.404 1.837 1.00 0.00 O ATOM 554 CB VAL A 39 -2.641 -1.705 1.106 1.00 0.00 C ATOM 555 CG1 VAL A 39 -3.024 -0.666 0.059 1.00 0.00 C ATOM 556 CG2 VAL A 39 -1.704 -1.106 2.145 1.00 0.00 C ATOM 0 H VAL A 39 -4.991 -2.456 0.003 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.577 -3.034 2.526 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.116 -2.513 0.597 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.122 -0.263 -0.400 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.644 -1.132 -0.707 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.581 0.141 0.534 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.827 -0.690 1.648 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.221 -0.316 2.689 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.391 -1.882 2.843 1.00 0.00 H new ATOM 566 N LEU A 40 -4.557 -1.138 3.810 1.00 0.00 N ATOM 567 CA LEU A 40 -5.248 -0.123 4.602 1.00 0.00 C ATOM 568 C LEU A 40 -4.255 0.692 5.424 1.00 0.00 C ATOM 569 O LEU A 40 -3.215 0.178 5.840 1.00 0.00 O ATOM 570 CB LEU A 40 -6.282 -0.775 5.527 1.00 0.00 C ATOM 571 CG LEU A 40 -5.734 -1.862 6.461 1.00 0.00 C ATOM 572 CD1 LEU A 40 -5.234 -1.252 7.763 1.00 0.00 C ATOM 573 CD2 LEU A 40 -6.797 -2.915 6.737 1.00 0.00 C ATOM 0 H LEU A 40 -3.989 -1.785 4.357 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.763 0.548 3.914 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -6.744 0.004 6.134 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -7.071 -1.210 4.913 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.892 -2.345 5.965 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -4.850 -2.040 8.410 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -4.438 -0.539 7.549 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.055 -0.740 8.264 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -6.390 -3.678 7.401 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.660 -2.446 7.209 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.104 -3.377 5.799 1.00 0.00 H new ATOM 585 N VAL A 41 -4.584 1.961 5.656 1.00 0.00 N ATOM 586 CA VAL A 41 -3.725 2.850 6.432 1.00 0.00 C ATOM 587 C VAL A 41 -4.506 3.513 7.562 1.00 0.00 C ATOM 588 O VAL A 41 -5.586 4.064 7.343 1.00 0.00 O ATOM 589 CB VAL A 41 -3.092 3.948 5.550 1.00 0.00 C ATOM 590 CG1 VAL A 41 -2.021 4.708 6.323 1.00 0.00 C ATOM 591 CG2 VAL A 41 -2.514 3.352 4.272 1.00 0.00 C ATOM 0 H VAL A 41 -5.441 2.397 5.316 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.930 2.232 6.849 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.876 4.652 5.270 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.588 5.477 5.684 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.468 5.175 7.200 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.240 4.016 6.639 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.074 4.145 3.667 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.746 2.621 4.526 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.308 2.863 3.707 1.00 0.00 H new ATOM 601 N ASP A 42 -3.949 3.462 8.770 1.00 0.00 N ATOM 602 CA ASP A 42 -4.587 4.063 9.934 1.00 0.00 C ATOM 603 C ASP A 42 -4.323 5.566 9.975 1.00 0.00 C ATOM 604 O ASP A 42 -3.174 6.005 9.900 1.00 0.00 O ATOM 605 CB ASP A 42 -4.100 3.397 11.228 1.00 0.00 C ATOM 606 CG ASP A 42 -2.605 3.552 11.467 1.00 0.00 C ATOM 607 OD1 ASP A 42 -1.810 3.215 10.561 1.00 0.00 O ATOM 608 OD2 ASP A 42 -2.229 4.002 12.568 1.00 0.00 O ATOM 0 H ASP A 42 -3.056 3.010 8.966 1.00 0.00 H new ATOM 0 HA ASP A 42 -5.662 3.903 9.852 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -4.641 3.824 12.073 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.346 2.336 11.196 1.00 0.00 H new ATOM 613 N GLY A 43 -5.399 6.347 10.086 1.00 0.00 N ATOM 614 CA GLY A 43 -5.279 7.796 10.128 1.00 0.00 C ATOM 615 C GLY A 43 -4.552 8.288 11.365 1.00 0.00 C ATOM 616 O GLY A 43 -5.181 8.596 12.379 1.00 0.00 O ATOM 0 H GLY A 43 -6.356 5.998 10.148 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -4.748 8.138 9.240 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.274 8.240 10.096 1.00 0.00 H new ATOM 620 N ARG A 44 -3.225 8.360 11.280 1.00 0.00 N ATOM 621 CA ARG A 44 -2.401 8.815 12.396 1.00 0.00 C ATOM 622 C ARG A 44 -1.397 9.869 11.936 1.00 0.00 C ATOM 623 O ARG A 44 -0.850 9.772 10.835 1.00 0.00 O ATOM 624 CB ARG A 44 -1.658 7.631 13.023 1.00 0.00 C ATOM 625 CG ARG A 44 -0.872 6.806 12.017 1.00 0.00 C ATOM 626 CD ARG A 44 0.310 6.106 12.665 1.00 0.00 C ATOM 627 NE ARG A 44 0.562 4.795 12.070 1.00 0.00 N ATOM 628 CZ ARG A 44 1.712 4.130 12.184 1.00 0.00 C ATOM 629 NH1 ARG A 44 2.726 4.649 12.873 1.00 0.00 N ATOM 630 NH2 ARG A 44 1.848 2.940 11.609 1.00 0.00 N ATOM 0 H ARG A 44 -2.696 8.107 10.445 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.058 9.263 13.142 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.976 8.004 13.787 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.378 6.986 13.526 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.529 6.065 11.562 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -0.517 7.453 11.215 1.00 0.00 H new ATOM 0 HD2 ARG A 44 1.200 6.727 12.564 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.122 5.990 13.732 1.00 0.00 H new ATOM 0 HE ARG A 44 -0.189 4.361 11.534 1.00 0.00 H new ATOM 0 HH11 ARG A 44 2.626 5.561 13.318 1.00 0.00 H new ATOM 0 HH12 ARG A 44 3.603 4.134 12.956 1.00 0.00 H new ATOM 0 HH21 ARG A 44 1.074 2.537 11.082 1.00 0.00 H new ATOM 0 HH22 ARG A 44 2.727 2.430 11.695 1.00 0.00 H new ATOM 644 N PRO A 45 -1.138 10.893 12.777 1.00 0.00 N ATOM 645 CA PRO A 45 -0.187 11.966 12.454 1.00 0.00 C ATOM 646 C PRO A 45 1.193 11.421 12.088 1.00 0.00 C ATOM 647 O PRO A 45 1.995 11.092 12.965 1.00 0.00 O ATOM 648 CB PRO A 45 -0.117 12.786 13.748 1.00 0.00 C ATOM 649 CG PRO A 45 -1.399 12.502 14.449 1.00 0.00 C ATOM 650 CD PRO A 45 -1.748 11.081 14.107 1.00 0.00 C ATOM 0 HA PRO A 45 -0.504 12.546 11.588 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.739 12.493 14.356 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.009 13.850 13.537 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -1.292 12.630 15.526 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -2.183 13.186 14.123 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -1.344 10.380 14.838 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -2.827 10.927 14.080 1.00 0.00 H new ATOM 658 N VAL A 46 1.456 11.318 10.788 1.00 0.00 N ATOM 659 CA VAL A 46 2.731 10.804 10.302 1.00 0.00 C ATOM 660 C VAL A 46 3.603 11.931 9.741 1.00 0.00 C ATOM 661 O VAL A 46 3.354 12.436 8.649 1.00 0.00 O ATOM 662 CB VAL A 46 2.524 9.710 9.224 1.00 0.00 C ATOM 663 CG1 VAL A 46 1.766 10.258 8.020 1.00 0.00 C ATOM 664 CG2 VAL A 46 3.860 9.114 8.797 1.00 0.00 C ATOM 0 H VAL A 46 0.802 11.584 10.052 1.00 0.00 H new ATOM 0 HA VAL A 46 3.244 10.357 11.154 1.00 0.00 H new ATOM 0 HB VAL A 46 1.920 8.917 9.664 1.00 0.00 H new ATOM 0 HG11 VAL A 46 1.636 9.467 7.281 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.789 10.620 8.339 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.330 11.079 7.578 1.00 0.00 H new ATOM 0 HG21 VAL A 46 3.691 8.348 8.040 1.00 0.00 H new ATOM 0 HG22 VAL A 46 4.493 9.899 8.384 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.352 8.668 9.661 1.00 0.00 H new ATOM 674 N PRO A 47 4.650 12.337 10.484 1.00 0.00 N ATOM 675 CA PRO A 47 5.563 13.404 10.049 1.00 0.00 C ATOM 676 C PRO A 47 6.441 12.986 8.866 1.00 0.00 C ATOM 677 O PRO A 47 7.090 13.828 8.245 1.00 0.00 O ATOM 678 CB PRO A 47 6.422 13.661 11.286 1.00 0.00 C ATOM 679 CG PRO A 47 6.397 12.373 12.031 1.00 0.00 C ATOM 680 CD PRO A 47 5.031 11.789 11.799 1.00 0.00 C ATOM 0 HA PRO A 47 5.020 14.281 9.697 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.439 13.941 11.012 1.00 0.00 H new ATOM 0 HB3 PRO A 47 6.018 14.475 11.887 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.176 11.700 11.673 1.00 0.00 H new ATOM 0 HG3 PRO A 47 6.578 12.533 13.094 1.00 0.00 H new ATOM 0 HD2 PRO A 47 5.055 10.699 11.790 1.00 0.00 H new ATOM 0 HD3 PRO A 47 4.329 12.086 12.578 1.00 0.00 H new ATOM 688 N GLU A 48 6.453 11.684 8.558 1.00 0.00 N ATOM 689 CA GLU A 48 7.243 11.156 7.447 1.00 0.00 C ATOM 690 C GLU A 48 6.814 11.769 6.108 1.00 0.00 C ATOM 691 O GLU A 48 7.564 11.725 5.134 1.00 0.00 O ATOM 692 CB GLU A 48 7.120 9.629 7.390 1.00 0.00 C ATOM 693 CG GLU A 48 7.912 8.990 6.258 1.00 0.00 C ATOM 694 CD GLU A 48 9.413 9.079 6.469 1.00 0.00 C ATOM 695 OE1 GLU A 48 9.960 10.200 6.393 1.00 0.00 O ATOM 696 OE2 GLU A 48 10.040 8.028 6.710 1.00 0.00 O ATOM 0 H GLU A 48 5.922 10.977 9.066 1.00 0.00 H new ATOM 0 HA GLU A 48 8.284 11.428 7.621 1.00 0.00 H new ATOM 0 HB2 GLU A 48 7.458 9.211 8.338 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.069 9.362 7.281 1.00 0.00 H new ATOM 0 HG2 GLU A 48 7.624 7.943 6.165 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.652 9.477 5.318 1.00 0.00 H new ATOM 703 N ASP A 49 5.610 12.346 6.064 1.00 0.00 N ATOM 704 CA ASP A 49 5.102 12.967 4.841 1.00 0.00 C ATOM 705 C ASP A 49 5.720 14.351 4.597 1.00 0.00 C ATOM 706 O ASP A 49 5.378 15.020 3.620 1.00 0.00 O ATOM 707 CB ASP A 49 3.570 13.074 4.887 1.00 0.00 C ATOM 708 CG ASP A 49 3.039 13.820 6.107 1.00 0.00 C ATOM 709 OD1 ASP A 49 3.785 14.633 6.698 1.00 0.00 O ATOM 710 OD2 ASP A 49 1.865 13.593 6.467 1.00 0.00 O ATOM 0 H ASP A 49 4.972 12.395 6.858 1.00 0.00 H new ATOM 0 HA ASP A 49 5.393 12.325 4.010 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.224 13.579 3.985 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.145 12.070 4.874 1.00 0.00 H new ATOM 715 N GLN A 50 6.631 14.777 5.483 1.00 0.00 N ATOM 716 CA GLN A 50 7.288 16.076 5.354 1.00 0.00 C ATOM 717 C GLN A 50 7.927 16.231 3.975 1.00 0.00 C ATOM 718 O GLN A 50 7.637 17.188 3.255 1.00 0.00 O ATOM 719 CB GLN A 50 8.350 16.245 6.446 1.00 0.00 C ATOM 720 CG GLN A 50 8.384 17.639 7.052 1.00 0.00 C ATOM 721 CD GLN A 50 9.353 18.569 6.340 1.00 0.00 C ATOM 722 OE1 GLN A 50 9.804 18.289 5.229 1.00 0.00 O ATOM 723 NE2 GLN A 50 9.679 19.687 6.979 1.00 0.00 N ATOM 0 H GLN A 50 6.927 14.237 6.296 1.00 0.00 H new ATOM 0 HA GLN A 50 6.531 16.851 5.471 1.00 0.00 H new ATOM 0 HB2 GLN A 50 8.164 15.519 7.237 1.00 0.00 H new ATOM 0 HB3 GLN A 50 9.330 16.016 6.027 1.00 0.00 H new ATOM 0 HG2 GLN A 50 7.383 18.069 7.017 1.00 0.00 H new ATOM 0 HG3 GLN A 50 8.664 17.566 8.103 1.00 0.00 H new ATOM 0 HE21 GLN A 50 9.284 19.883 7.899 1.00 0.00 H new ATOM 0 HE22 GLN A 50 10.325 20.350 6.550 1.00 0.00 H new ATOM 732 N SER A 51 8.795 15.285 3.613 1.00 0.00 N ATOM 733 CA SER A 51 9.472 15.321 2.317 1.00 0.00 C ATOM 734 C SER A 51 9.260 14.022 1.531 1.00 0.00 C ATOM 735 O SER A 51 10.079 13.661 0.682 1.00 0.00 O ATOM 736 CB SER A 51 10.968 15.579 2.514 1.00 0.00 C ATOM 737 OG SER A 51 11.521 16.265 1.402 1.00 0.00 O ATOM 0 H SER A 51 9.045 14.487 4.197 1.00 0.00 H new ATOM 0 HA SER A 51 9.037 16.135 1.736 1.00 0.00 H new ATOM 0 HB2 SER A 51 11.122 16.165 3.420 1.00 0.00 H new ATOM 0 HB3 SER A 51 11.488 14.631 2.655 1.00 0.00 H new ATOM 0 HG SER A 51 12.477 16.418 1.555 1.00 0.00 H new ATOM 743 N VAL A 52 8.154 13.328 1.808 1.00 0.00 N ATOM 744 CA VAL A 52 7.831 12.080 1.123 1.00 0.00 C ATOM 745 C VAL A 52 6.467 11.558 1.577 1.00 0.00 C ATOM 746 O VAL A 52 6.342 10.959 2.646 1.00 0.00 O ATOM 747 CB VAL A 52 8.920 11.002 1.357 1.00 0.00 C ATOM 748 CG1 VAL A 52 9.123 10.733 2.843 1.00 0.00 C ATOM 749 CG2 VAL A 52 8.573 9.719 0.615 1.00 0.00 C ATOM 0 H VAL A 52 7.466 13.613 2.505 1.00 0.00 H new ATOM 0 HA VAL A 52 7.794 12.292 0.054 1.00 0.00 H new ATOM 0 HB VAL A 52 9.860 11.384 0.960 1.00 0.00 H new ATOM 0 HG11 VAL A 52 9.893 9.972 2.973 1.00 0.00 H new ATOM 0 HG12 VAL A 52 9.433 11.652 3.340 1.00 0.00 H new ATOM 0 HG13 VAL A 52 8.188 10.382 3.280 1.00 0.00 H new ATOM 0 HG21 VAL A 52 9.350 8.975 0.792 1.00 0.00 H new ATOM 0 HG22 VAL A 52 7.617 9.338 0.974 1.00 0.00 H new ATOM 0 HG23 VAL A 52 8.504 9.924 -0.453 1.00 0.00 H new ATOM 759 N GLU A 53 5.443 11.805 0.760 1.00 0.00 N ATOM 760 CA GLU A 53 4.081 11.374 1.079 1.00 0.00 C ATOM 761 C GLU A 53 3.943 9.851 1.001 1.00 0.00 C ATOM 762 O GLU A 53 3.417 9.310 0.027 1.00 0.00 O ATOM 763 CB GLU A 53 3.070 12.054 0.145 1.00 0.00 C ATOM 764 CG GLU A 53 3.296 11.767 -1.335 1.00 0.00 C ATOM 765 CD GLU A 53 2.736 12.852 -2.237 1.00 0.00 C ATOM 766 OE1 GLU A 53 1.548 13.207 -2.076 1.00 0.00 O ATOM 767 OE2 GLU A 53 3.485 13.344 -3.106 1.00 0.00 O ATOM 0 H GLU A 53 5.530 12.301 -0.127 1.00 0.00 H new ATOM 0 HA GLU A 53 3.868 11.675 2.105 1.00 0.00 H new ATOM 0 HB2 GLU A 53 2.066 11.730 0.417 1.00 0.00 H new ATOM 0 HB3 GLU A 53 3.112 13.131 0.305 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.365 11.662 -1.521 1.00 0.00 H new ATOM 0 HG3 GLU A 53 2.833 10.814 -1.590 1.00 0.00 H new ATOM 774 N VAL A 54 4.419 9.165 2.039 1.00 0.00 N ATOM 775 CA VAL A 54 4.348 7.708 2.094 1.00 0.00 C ATOM 776 C VAL A 54 4.009 7.220 3.500 1.00 0.00 C ATOM 777 O VAL A 54 4.165 7.953 4.480 1.00 0.00 O ATOM 778 CB VAL A 54 5.677 7.055 1.657 1.00 0.00 C ATOM 779 CG1 VAL A 54 5.887 7.209 0.157 1.00 0.00 C ATOM 780 CG2 VAL A 54 6.847 7.645 2.433 1.00 0.00 C ATOM 0 H VAL A 54 4.858 9.596 2.853 1.00 0.00 H new ATOM 0 HA VAL A 54 3.557 7.414 1.403 1.00 0.00 H new ATOM 0 HB VAL A 54 5.624 5.990 1.882 1.00 0.00 H new ATOM 0 HG11 VAL A 54 6.829 6.742 -0.128 1.00 0.00 H new ATOM 0 HG12 VAL A 54 5.067 6.728 -0.376 1.00 0.00 H new ATOM 0 HG13 VAL A 54 5.915 8.268 -0.100 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.774 7.171 2.110 1.00 0.00 H new ATOM 0 HG22 VAL A 54 6.904 8.717 2.246 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.702 7.469 3.499 1.00 0.00 H new ATOM 790 N ASP A 55 3.556 5.971 3.586 1.00 0.00 N ATOM 791 CA ASP A 55 3.201 5.363 4.864 1.00 0.00 C ATOM 792 C ASP A 55 3.446 3.856 4.831 1.00 0.00 C ATOM 793 O ASP A 55 3.214 3.205 3.810 1.00 0.00 O ATOM 794 CB ASP A 55 1.731 5.641 5.197 1.00 0.00 C ATOM 795 CG ASP A 55 1.525 7.007 5.823 1.00 0.00 C ATOM 796 OD1 ASP A 55 1.786 7.149 7.036 1.00 0.00 O ATOM 797 OD2 ASP A 55 1.102 7.934 5.100 1.00 0.00 O ATOM 0 H ASP A 55 3.426 5.359 2.781 1.00 0.00 H new ATOM 0 HA ASP A 55 3.831 5.804 5.636 1.00 0.00 H new ATOM 0 HB2 ASP A 55 1.136 5.569 4.287 1.00 0.00 H new ATOM 0 HB3 ASP A 55 1.365 4.874 5.879 1.00 0.00 H new ATOM 802 N ARG A 56 3.900 3.303 5.954 1.00 0.00 N ATOM 803 CA ARG A 56 4.154 1.869 6.046 1.00 0.00 C ATOM 804 C ARG A 56 2.938 1.164 6.637 1.00 0.00 C ATOM 805 O ARG A 56 2.470 1.517 7.721 1.00 0.00 O ATOM 806 CB ARG A 56 5.389 1.587 6.907 1.00 0.00 C ATOM 807 CG ARG A 56 5.629 0.104 7.160 1.00 0.00 C ATOM 808 CD ARG A 56 6.960 -0.136 7.855 1.00 0.00 C ATOM 809 NE ARG A 56 6.845 -0.041 9.311 1.00 0.00 N ATOM 810 CZ ARG A 56 7.743 -0.540 10.166 1.00 0.00 C ATOM 811 NH1 ARG A 56 8.831 -1.162 9.717 1.00 0.00 N ATOM 812 NH2 ARG A 56 7.552 -0.413 11.475 1.00 0.00 N ATOM 0 H ARG A 56 4.098 3.824 6.808 1.00 0.00 H new ATOM 0 HA ARG A 56 4.341 1.488 5.042 1.00 0.00 H new ATOM 0 HB2 ARG A 56 6.267 2.011 6.419 1.00 0.00 H new ATOM 0 HB3 ARG A 56 5.279 2.097 7.864 1.00 0.00 H new ATOM 0 HG2 ARG A 56 4.821 -0.297 7.772 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.610 -0.435 6.213 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.337 -1.122 7.585 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.690 0.592 7.501 1.00 0.00 H new ATOM 0 HE ARG A 56 6.030 0.435 9.697 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.984 -1.261 8.713 1.00 0.00 H new ATOM 0 HH12 ARG A 56 9.511 -1.540 10.377 1.00 0.00 H new ATOM 0 HH21 ARG A 56 6.721 0.064 11.825 1.00 0.00 H new ATOM 0 HH22 ARG A 56 8.236 -0.793 12.129 1.00 0.00 H new ATOM 826 N VAL A 57 2.428 0.175 5.911 1.00 0.00 N ATOM 827 CA VAL A 57 1.256 -0.575 6.349 1.00 0.00 C ATOM 828 C VAL A 57 1.428 -2.073 6.111 1.00 0.00 C ATOM 829 O VAL A 57 2.341 -2.499 5.406 1.00 0.00 O ATOM 830 CB VAL A 57 -0.020 -0.087 5.631 1.00 0.00 C ATOM 831 CG1 VAL A 57 -0.516 1.212 6.249 1.00 0.00 C ATOM 832 CG2 VAL A 57 0.234 0.088 4.140 1.00 0.00 C ATOM 0 H VAL A 57 2.809 -0.127 5.014 1.00 0.00 H new ATOM 0 HA VAL A 57 1.152 -0.400 7.420 1.00 0.00 H new ATOM 0 HB VAL A 57 -0.794 -0.844 5.756 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.416 1.541 5.730 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.743 1.050 7.303 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.256 1.976 6.157 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.679 0.432 3.653 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.025 0.823 3.989 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.538 -0.866 3.708 1.00 0.00 H new ATOM 842 N LYS A 58 0.539 -2.865 6.703 1.00 0.00 N ATOM 843 CA LYS A 58 0.582 -4.318 6.552 1.00 0.00 C ATOM 844 C LYS A 58 -0.475 -4.784 5.555 1.00 0.00 C ATOM 845 O LYS A 58 -1.626 -4.345 5.608 1.00 0.00 O ATOM 846 CB LYS A 58 0.377 -5.014 7.902 1.00 0.00 C ATOM 847 CG LYS A 58 -0.628 -4.319 8.810 1.00 0.00 C ATOM 848 CD LYS A 58 -0.761 -5.035 10.145 1.00 0.00 C ATOM 849 CE LYS A 58 0.555 -5.038 10.911 1.00 0.00 C ATOM 850 NZ LYS A 58 0.347 -5.193 12.379 1.00 0.00 N ATOM 0 H LYS A 58 -0.221 -2.526 7.293 1.00 0.00 H new ATOM 0 HA LYS A 58 1.567 -4.588 6.171 1.00 0.00 H new ATOM 0 HB2 LYS A 58 0.045 -6.037 7.725 1.00 0.00 H new ATOM 0 HB3 LYS A 58 1.336 -5.075 8.417 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.316 -3.288 8.978 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.600 -4.282 8.318 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -1.531 -4.549 10.744 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.088 -6.061 9.978 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.185 -5.850 10.546 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.089 -4.108 10.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.268 -5.190 12.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.232 -4.405 12.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.140 -6.092 12.568 1.00 0.00 H new ATOM 864 N VAL A 59 -0.075 -5.666 4.641 1.00 0.00 N ATOM 865 CA VAL A 59 -0.984 -6.183 3.622 1.00 0.00 C ATOM 866 C VAL A 59 -0.906 -7.705 3.527 1.00 0.00 C ATOM 867 O VAL A 59 0.170 -8.287 3.646 1.00 0.00 O ATOM 868 CB VAL A 59 -0.676 -5.578 2.236 1.00 0.00 C ATOM 869 CG1 VAL A 59 -1.741 -5.978 1.226 1.00 0.00 C ATOM 870 CG2 VAL A 59 -0.563 -4.063 2.324 1.00 0.00 C ATOM 0 H VAL A 59 0.873 -6.037 4.586 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.991 -5.894 3.924 1.00 0.00 H new ATOM 0 HB VAL A 59 0.282 -5.973 1.897 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.505 -5.541 0.256 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -1.769 -7.064 1.138 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.713 -5.616 1.560 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.346 -3.656 1.336 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.503 -3.649 2.688 1.00 0.00 H new ATOM 0 HG23 VAL A 59 0.241 -3.797 3.011 1.00 0.00 H new ATOM 880 N LEU A 60 -2.054 -8.341 3.308 1.00 0.00 N ATOM 881 CA LEU A 60 -2.117 -9.795 3.190 1.00 0.00 C ATOM 882 C LEU A 60 -2.045 -10.221 1.726 1.00 0.00 C ATOM 883 O LEU A 60 -2.723 -9.647 0.873 1.00 0.00 O ATOM 884 CB LEU A 60 -3.403 -10.329 3.830 1.00 0.00 C ATOM 885 CG LEU A 60 -3.359 -10.487 5.353 1.00 0.00 C ATOM 886 CD1 LEU A 60 -2.318 -11.521 5.756 1.00 0.00 C ATOM 887 CD2 LEU A 60 -3.075 -9.150 6.025 1.00 0.00 C ATOM 0 H LEU A 60 -2.954 -7.872 3.209 1.00 0.00 H new ATOM 0 HA LEU A 60 -1.261 -10.216 3.717 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.223 -9.657 3.574 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.635 -11.298 3.387 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.336 -10.837 5.687 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.303 -11.618 6.842 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.569 -12.483 5.309 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -1.336 -11.204 5.406 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -3.048 -9.285 7.106 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -2.113 -8.768 5.683 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.860 -8.439 5.767 1.00 0.00 H new ATOM 899 N ARG A 61 -1.215 -11.230 1.446 1.00 0.00 N ATOM 900 CA ARG A 61 -1.043 -11.743 0.082 1.00 0.00 C ATOM 901 C ARG A 61 -2.391 -12.087 -0.554 1.00 0.00 C ATOM 902 O ARG A 61 -3.223 -12.756 0.064 1.00 0.00 O ATOM 903 CB ARG A 61 -0.131 -12.977 0.083 1.00 0.00 C ATOM 904 CG ARG A 61 -0.576 -14.076 1.039 1.00 0.00 C ATOM 905 CD ARG A 61 0.191 -14.023 2.354 1.00 0.00 C ATOM 906 NE ARG A 61 0.444 -15.357 2.897 1.00 0.00 N ATOM 907 CZ ARG A 61 1.404 -16.175 2.454 1.00 0.00 C ATOM 908 NH1 ARG A 61 2.196 -15.802 1.451 1.00 0.00 N ATOM 909 NH2 ARG A 61 1.569 -17.370 3.012 1.00 0.00 N ATOM 0 H ARG A 61 -0.650 -11.709 2.147 1.00 0.00 H new ATOM 0 HA ARG A 61 -0.576 -10.958 -0.512 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -0.087 -13.384 -0.927 1.00 0.00 H new ATOM 0 HB3 ARG A 61 0.881 -12.668 0.346 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -1.643 -13.977 1.236 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.427 -15.049 0.570 1.00 0.00 H new ATOM 0 HD2 ARG A 61 1.140 -13.509 2.199 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -0.374 -13.438 3.080 1.00 0.00 H new ATOM 0 HE ARG A 61 -0.148 -15.683 3.661 1.00 0.00 H new ATOM 0 HH11 ARG A 61 2.072 -14.888 1.016 1.00 0.00 H new ATOM 0 HH12 ARG A 61 2.927 -16.431 1.117 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.963 -17.663 3.778 1.00 0.00 H new ATOM 0 HH22 ARG A 61 2.302 -17.994 2.674 1.00 0.00 H new ATOM 923 N LEU A 62 -2.597 -11.619 -1.791 1.00 0.00 N ATOM 924 CA LEU A 62 -3.843 -11.859 -2.524 1.00 0.00 C ATOM 925 C LEU A 62 -5.044 -11.243 -1.795 1.00 0.00 C ATOM 926 O LEU A 62 -4.941 -10.835 -0.637 1.00 0.00 O ATOM 927 CB LEU A 62 -4.063 -13.362 -2.731 1.00 0.00 C ATOM 928 CG LEU A 62 -3.885 -13.853 -4.171 1.00 0.00 C ATOM 929 CD1 LEU A 62 -2.494 -13.513 -4.688 1.00 0.00 C ATOM 930 CD2 LEU A 62 -4.137 -15.352 -4.256 1.00 0.00 C ATOM 0 H LEU A 62 -1.911 -11.068 -2.307 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.755 -11.378 -3.498 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.370 -13.906 -2.090 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.070 -13.615 -2.399 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.615 -13.344 -4.800 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -2.389 -13.871 -5.712 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.351 -12.433 -4.664 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.745 -13.992 -4.058 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -4.007 -15.685 -5.286 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -3.431 -15.877 -3.613 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -5.154 -15.569 -3.931 1.00 0.00 H new ATOM 942 N ILE A 63 -6.184 -11.181 -2.480 1.00 0.00 N ATOM 943 CA ILE A 63 -7.399 -10.621 -1.890 1.00 0.00 C ATOM 944 C ILE A 63 -8.375 -11.727 -1.499 1.00 0.00 C ATOM 945 O ILE A 63 -8.579 -12.682 -2.253 1.00 0.00 O ATOM 946 CB ILE A 63 -8.108 -9.627 -2.840 1.00 0.00 C ATOM 947 CG1 ILE A 63 -8.211 -10.201 -4.257 1.00 0.00 C ATOM 948 CG2 ILE A 63 -7.375 -8.293 -2.856 1.00 0.00 C ATOM 949 CD1 ILE A 63 -9.334 -9.597 -5.069 1.00 0.00 C ATOM 0 H ILE A 63 -6.292 -11.510 -3.439 1.00 0.00 H new ATOM 0 HA ILE A 63 -7.087 -10.077 -0.999 1.00 0.00 H new ATOM 0 HB ILE A 63 -9.119 -9.464 -2.468 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -7.267 -10.037 -4.777 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -8.357 -11.279 -4.195 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -7.886 -7.605 -3.529 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -7.361 -7.873 -1.850 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -6.352 -8.444 -3.200 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -9.349 -10.049 -6.061 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.285 -9.784 -4.570 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -9.178 -8.522 -5.162 1.00 0.00 H new ATOM 961 N LYS A 64 -8.974 -11.593 -0.315 1.00 0.00 N ATOM 962 CA LYS A 64 -9.931 -12.582 0.183 1.00 0.00 C ATOM 963 C LYS A 64 -11.131 -12.705 -0.756 1.00 0.00 C ATOM 964 O LYS A 64 -11.581 -13.812 -1.057 1.00 0.00 O ATOM 965 CB LYS A 64 -10.409 -12.209 1.591 1.00 0.00 C ATOM 966 CG LYS A 64 -9.288 -12.121 2.616 1.00 0.00 C ATOM 967 CD LYS A 64 -9.740 -11.400 3.878 1.00 0.00 C ATOM 968 CE LYS A 64 -10.062 -12.379 4.998 1.00 0.00 C ATOM 969 NZ LYS A 64 -10.909 -11.758 6.055 1.00 0.00 N ATOM 0 H LYS A 64 -8.813 -10.809 0.317 1.00 0.00 H new ATOM 0 HA LYS A 64 -9.422 -13.545 0.224 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -10.925 -11.250 1.547 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -11.137 -12.948 1.925 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -8.948 -13.125 2.871 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -8.437 -11.597 2.181 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -8.958 -10.715 4.206 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -10.620 -10.796 3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -10.576 -13.247 4.585 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -9.134 -12.740 5.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -11.105 -12.458 6.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -10.408 -10.945 6.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -11.805 -11.436 5.637 1.00 0.00 H new ATOM 983 N GLY A 65 -11.641 -11.561 -1.215 1.00 0.00 N ATOM 984 CA GLY A 65 -12.779 -11.557 -2.116 1.00 0.00 C ATOM 985 C GLY A 65 -13.041 -10.185 -2.707 1.00 0.00 C ATOM 986 O GLY A 65 -12.483 -9.838 -3.749 1.00 0.00 O ATOM 0 H GLY A 65 -11.283 -10.636 -0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -12.604 -12.270 -2.922 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -13.666 -11.894 -1.579 1.00 0.00 H new ATOM 990 N GLY A 66 -13.887 -9.404 -2.035 1.00 0.00 N ATOM 991 CA GLY A 66 -14.209 -8.068 -2.508 1.00 0.00 C ATOM 992 C GLY A 66 -15.083 -8.080 -3.749 1.00 0.00 C ATOM 993 O GLY A 66 -16.060 -8.859 -3.783 1.00 0.00 O ATOM 0 H GLY A 66 -14.355 -9.675 -1.170 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -14.718 -7.519 -1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -13.285 -7.531 -2.724 1.00 0.00 H new TER 997 GLY A 66