USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 439 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.157 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 HIS :FLIP no HD1:sc= 0.178 F(o=-1.8!,f=0.18) USER MOD Single : A 14 CYS SG : rot 59:sc= 0.392 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 41:sc= 0.67 USER MOD Single : A 21 HIS : no HE2:sc= -1.73 X(o=-1.7,f=-2.1!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc=-0.00964 K(o=-0.0096,f=-4.3!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0102 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 162:sc= 0.0317 (180deg=0.00579) USER MOD Single : A 36 GLN : amide:sc= -0.0987 K(o=-0.099,f=-2.1!) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 MET CE :methyl -133:sc= -0.0601 (180deg=-0.558) USER MOD Single : A 43 MET CE :methyl 153:sc= -0.221 (180deg=-0.932) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc=-0.00461 USER MOD Single : A 50 ASN : amide:sc= -0.031 X(o=-0.031,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 158:sc= -0.0732 (180deg=-0.436) USER MOD Single : A 56 LYS NZ :NH3+ -165:sc=-0.000708 (180deg=-0.118) USER MOD Single : A 60 HIS :FLIP no HD1:sc= -0.0484 F(o=-0.93,f=-0.048) USER MOD Single : A 63 THR OG1 : rot 36:sc= 0.858 USER MOD Single : A 64 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.615 14.373 12.457 1.00 0.00 N ATOM 2 CA GLY A 1 -2.722 14.768 13.531 1.00 0.00 C ATOM 3 C GLY A 1 -1.689 15.782 13.084 1.00 0.00 C ATOM 4 O GLY A 1 -2.036 16.872 12.628 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.302 13.679 12.814 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.121 15.209 12.101 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.063 13.948 11.685 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.307 15.187 14.350 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.215 13.885 13.921 1.00 0.00 H new ATOM 8 N SER A 2 -0.416 15.425 13.215 1.00 0.00 N ATOM 9 CA SER A 2 0.672 16.315 12.825 1.00 0.00 C ATOM 10 C SER A 2 1.734 15.559 12.033 1.00 0.00 C ATOM 11 O SER A 2 2.437 14.705 12.573 1.00 0.00 O ATOM 12 CB SER A 2 1.303 16.956 14.063 1.00 0.00 C ATOM 13 OG SER A 2 0.339 17.677 14.811 1.00 0.00 O ATOM 0 H SER A 2 -0.112 14.526 13.588 1.00 0.00 H new ATOM 0 HA SER A 2 0.258 17.098 12.190 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.750 16.183 14.689 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.108 17.626 13.760 1.00 0.00 H new ATOM 0 HG SER A 2 0.767 18.076 15.598 1.00 0.00 H new ATOM 19 N SER A 3 1.846 15.882 10.748 1.00 0.00 N ATOM 20 CA SER A 3 2.819 15.232 9.878 1.00 0.00 C ATOM 21 C SER A 3 3.939 16.196 9.501 1.00 0.00 C ATOM 22 O SER A 3 5.115 15.927 9.745 1.00 0.00 O ATOM 23 CB SER A 3 2.135 14.706 8.615 1.00 0.00 C ATOM 24 OG SER A 3 1.391 13.532 8.888 1.00 0.00 O ATOM 0 H SER A 3 1.275 16.590 10.287 1.00 0.00 H new ATOM 0 HA SER A 3 3.253 14.393 10.422 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.475 15.472 8.210 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.885 14.496 7.853 1.00 0.00 H new ATOM 0 HG SER A 3 0.963 13.217 8.065 1.00 0.00 H new ATOM 30 N GLY A 4 3.565 17.323 8.902 1.00 0.00 N ATOM 31 CA GLY A 4 4.549 18.311 8.499 1.00 0.00 C ATOM 32 C GLY A 4 3.915 19.621 8.075 1.00 0.00 C ATOM 33 O GLY A 4 2.759 19.651 7.651 1.00 0.00 O ATOM 0 H GLY A 4 2.598 17.569 8.689 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.235 18.494 9.326 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.141 17.914 7.675 1.00 0.00 H new ATOM 37 N SER A 5 4.671 20.708 8.191 1.00 0.00 N ATOM 38 CA SER A 5 4.174 22.028 7.822 1.00 0.00 C ATOM 39 C SER A 5 4.741 22.464 6.474 1.00 0.00 C ATOM 40 O SER A 5 5.745 21.926 6.007 1.00 0.00 O ATOM 41 CB SER A 5 4.539 23.053 8.897 1.00 0.00 C ATOM 42 OG SER A 5 4.149 24.359 8.510 1.00 0.00 O ATOM 0 H SER A 5 5.630 20.700 8.538 1.00 0.00 H new ATOM 0 HA SER A 5 3.089 21.970 7.739 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.053 22.788 9.836 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.614 23.029 9.076 1.00 0.00 H new ATOM 0 HG SER A 5 4.392 24.995 9.215 1.00 0.00 H new ATOM 48 N SER A 6 4.091 23.444 5.855 1.00 0.00 N ATOM 49 CA SER A 6 4.526 23.951 4.559 1.00 0.00 C ATOM 50 C SER A 6 4.572 22.831 3.524 1.00 0.00 C ATOM 51 O SER A 6 5.507 22.743 2.729 1.00 0.00 O ATOM 52 CB SER A 6 5.904 24.605 4.681 1.00 0.00 C ATOM 53 OG SER A 6 5.800 25.924 5.189 1.00 0.00 O ATOM 0 H SER A 6 3.261 23.903 6.230 1.00 0.00 H new ATOM 0 HA SER A 6 3.804 24.698 4.228 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.536 24.008 5.338 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.388 24.625 3.705 1.00 0.00 H new ATOM 0 HG SER A 6 6.694 26.319 5.259 1.00 0.00 H new ATOM 59 N GLY A 7 3.554 21.976 3.542 1.00 0.00 N ATOM 60 CA GLY A 7 3.497 20.872 2.601 1.00 0.00 C ATOM 61 C GLY A 7 2.074 20.465 2.272 1.00 0.00 C ATOM 62 O GLY A 7 1.372 19.901 3.110 1.00 0.00 O ATOM 0 H GLY A 7 2.768 22.028 4.191 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.013 21.154 1.683 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.030 20.017 3.016 1.00 0.00 H new ATOM 66 N GLY A 8 1.647 20.752 1.046 1.00 0.00 N ATOM 67 CA GLY A 8 0.300 20.406 0.630 1.00 0.00 C ATOM 68 C GLY A 8 0.024 20.783 -0.812 1.00 0.00 C ATOM 69 O GLY A 8 0.837 21.449 -1.453 1.00 0.00 O ATOM 0 H GLY A 8 2.209 21.218 0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.148 19.334 0.758 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.418 20.909 1.278 1.00 0.00 H new ATOM 73 N SER A 9 -1.125 20.355 -1.325 1.00 0.00 N ATOM 74 CA SER A 9 -1.504 20.647 -2.702 1.00 0.00 C ATOM 75 C SER A 9 -1.414 22.144 -2.985 1.00 0.00 C ATOM 76 O SER A 9 -0.642 22.582 -3.836 1.00 0.00 O ATOM 77 CB SER A 9 -2.923 20.148 -2.980 1.00 0.00 C ATOM 78 OG SER A 9 -3.286 20.370 -4.332 1.00 0.00 O ATOM 0 H SER A 9 -1.810 19.804 -0.807 1.00 0.00 H new ATOM 0 HA SER A 9 -0.809 20.128 -3.362 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.989 19.084 -2.753 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.627 20.659 -2.323 1.00 0.00 H new ATOM 0 HG SER A 9 -4.196 20.041 -4.485 1.00 0.00 H new ATOM 84 N GLY A 10 -2.212 22.925 -2.262 1.00 0.00 N ATOM 85 CA GLY A 10 -2.209 24.364 -2.449 1.00 0.00 C ATOM 86 C GLY A 10 -2.271 25.119 -1.136 1.00 0.00 C ATOM 87 O GLY A 10 -1.562 24.786 -0.186 1.00 0.00 O ATOM 0 H GLY A 10 -2.860 22.587 -1.551 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.309 24.655 -2.990 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.059 24.649 -3.069 1.00 0.00 H new ATOM 91 N HIS A 11 -3.120 26.141 -1.082 1.00 0.00 N ATOM 92 CA HIS A 11 -3.271 26.946 0.124 1.00 0.00 C ATOM 93 C HIS A 11 -4.374 26.386 1.018 1.00 0.00 C ATOM 94 O HIS A 11 -4.228 26.327 2.239 1.00 0.00 O ATOM 95 CB HIS A 11 -3.583 28.398 -0.242 1.00 0.00 C ATOM 96 CG HIS A 11 -4.569 28.534 -1.361 1.00 0.00 C ATOM 97 ND1 HIS A 11 -4.437 28.310 -2.689 1.00 0.00 N flip ATOM 98 CD2 HIS A 11 -5.870 28.949 -1.171 1.00 0.00 C flip ATOM 99 CE1 HIS A 11 -5.648 28.589 -3.272 1.00 0.00 C flip ATOM 100 NE2 HIS A 11 -6.496 28.972 -2.334 1.00 0.00 N flip ATOM 0 H HIS A 11 -3.713 26.431 -1.859 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.330 26.912 0.674 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -3.971 28.911 0.638 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.657 28.901 -0.521 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -6.309 29.214 -0.220 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.871 28.509 -4.326 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.469 29.240 -2.483 1.00 0.00 H new ATOM 109 N PHE A 12 -5.477 25.976 0.401 1.00 0.00 N ATOM 110 CA PHE A 12 -6.605 25.423 1.140 1.00 0.00 C ATOM 111 C PHE A 12 -6.155 24.276 2.041 1.00 0.00 C ATOM 112 O PHE A 12 -6.288 24.345 3.263 1.00 0.00 O ATOM 113 CB PHE A 12 -7.685 24.933 0.173 1.00 0.00 C ATOM 114 CG PHE A 12 -8.625 26.015 -0.275 1.00 0.00 C ATOM 115 CD1 PHE A 12 -9.468 26.637 0.631 1.00 0.00 C ATOM 116 CD2 PHE A 12 -8.666 26.410 -1.603 1.00 0.00 C ATOM 117 CE1 PHE A 12 -10.334 27.634 0.223 1.00 0.00 C ATOM 118 CE2 PHE A 12 -9.529 27.406 -2.017 1.00 0.00 C ATOM 119 CZ PHE A 12 -10.365 28.018 -1.104 1.00 0.00 C ATOM 0 H PHE A 12 -5.613 26.016 -0.609 1.00 0.00 H new ATOM 0 HA PHE A 12 -7.019 26.213 1.766 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.206 24.494 -0.702 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.259 24.140 0.653 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -9.448 26.339 1.669 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.016 25.934 -2.322 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -10.985 28.112 0.940 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -9.550 27.706 -3.054 1.00 0.00 H new ATOM 0 HZ PHE A 12 -11.042 28.795 -1.427 1.00 0.00 H new ATOM 129 N ARG A 13 -5.624 23.224 1.428 1.00 0.00 N ATOM 130 CA ARG A 13 -5.156 22.061 2.174 1.00 0.00 C ATOM 131 C ARG A 13 -6.178 21.644 3.227 1.00 0.00 C ATOM 132 O ARG A 13 -5.814 21.188 4.312 1.00 0.00 O ATOM 133 CB ARG A 13 -3.813 22.364 2.841 1.00 0.00 C ATOM 134 CG ARG A 13 -3.882 23.484 3.867 1.00 0.00 C ATOM 135 CD ARG A 13 -2.647 23.502 4.755 1.00 0.00 C ATOM 136 NE ARG A 13 -1.515 24.158 4.105 1.00 0.00 N ATOM 137 CZ ARG A 13 -0.439 24.583 4.757 1.00 0.00 C ATOM 138 NH1 ARG A 13 -0.348 24.421 6.070 1.00 0.00 N ATOM 139 NH2 ARG A 13 0.550 25.170 4.096 1.00 0.00 N ATOM 0 H ARG A 13 -5.507 23.152 0.417 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.027 21.237 1.472 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.446 21.460 3.327 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.087 22.631 2.073 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.978 24.442 3.356 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.773 23.361 4.483 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.878 24.017 5.687 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.373 22.480 5.016 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.553 24.297 3.095 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.106 23.969 6.582 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.480 24.748 6.568 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.484 25.295 3.086 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.376 25.496 4.598 1.00 0.00 H new ATOM 153 N CYS A 14 -7.455 21.804 2.901 1.00 0.00 N ATOM 154 CA CYS A 14 -8.530 21.445 3.820 1.00 0.00 C ATOM 155 C CYS A 14 -9.284 20.216 3.321 1.00 0.00 C ATOM 156 O CYS A 14 -10.514 20.172 3.361 1.00 0.00 O ATOM 157 CB CYS A 14 -9.496 22.618 3.990 1.00 0.00 C ATOM 158 SG CYS A 14 -8.906 23.903 5.116 1.00 0.00 S ATOM 0 H CYS A 14 -7.772 22.180 2.007 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.085 21.208 4.786 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.684 23.064 3.013 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.450 22.239 4.356 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.774 24.373 4.683 1.00 0.00 H new ATOM 164 N ASP A 15 -8.539 19.222 2.850 1.00 0.00 N ATOM 165 CA ASP A 15 -9.137 17.993 2.342 1.00 0.00 C ATOM 166 C ASP A 15 -10.015 17.337 3.403 1.00 0.00 C ATOM 167 O ASP A 15 -11.190 17.057 3.165 1.00 0.00 O ATOM 168 CB ASP A 15 -8.048 17.019 1.891 1.00 0.00 C ATOM 169 CG ASP A 15 -7.602 17.270 0.464 1.00 0.00 C ATOM 170 OD1 ASP A 15 -7.555 18.449 0.056 1.00 0.00 O ATOM 171 OD2 ASP A 15 -7.301 16.287 -0.246 1.00 0.00 O ATOM 0 H ASP A 15 -7.520 19.243 2.809 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.762 18.249 1.486 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.190 17.104 2.557 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.419 15.998 1.978 1.00 0.00 H new ATOM 176 N SER A 16 -9.437 17.094 4.575 1.00 0.00 N ATOM 177 CA SER A 16 -10.165 16.467 5.672 1.00 0.00 C ATOM 178 C SER A 16 -10.883 15.207 5.197 1.00 0.00 C ATOM 179 O SER A 16 -12.039 14.969 5.546 1.00 0.00 O ATOM 180 CB SER A 16 -11.175 17.448 6.269 1.00 0.00 C ATOM 181 OG SER A 16 -10.523 18.583 6.813 1.00 0.00 O ATOM 0 H SER A 16 -8.466 17.322 4.789 1.00 0.00 H new ATOM 0 HA SER A 16 -9.444 16.187 6.440 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.879 17.763 5.499 1.00 0.00 H new ATOM 0 HB3 SER A 16 -11.755 16.950 7.046 1.00 0.00 H new ATOM 0 HG SER A 16 -11.190 19.196 7.187 1.00 0.00 H new ATOM 187 N SER A 17 -10.189 14.404 4.397 1.00 0.00 N ATOM 188 CA SER A 17 -10.760 13.170 3.870 1.00 0.00 C ATOM 189 C SER A 17 -9.806 11.998 4.078 1.00 0.00 C ATOM 190 O SER A 17 -8.840 11.830 3.333 1.00 0.00 O ATOM 191 CB SER A 17 -11.078 13.326 2.381 1.00 0.00 C ATOM 192 OG SER A 17 -9.922 13.691 1.648 1.00 0.00 O ATOM 0 H SER A 17 -9.230 14.586 4.100 1.00 0.00 H new ATOM 0 HA SER A 17 -11.683 12.965 4.412 1.00 0.00 H new ATOM 0 HB2 SER A 17 -11.479 12.390 1.992 1.00 0.00 H new ATOM 0 HB3 SER A 17 -11.851 14.083 2.248 1.00 0.00 H new ATOM 0 HG SER A 17 -9.152 13.180 1.975 1.00 0.00 H new ATOM 198 N ARG A 18 -10.085 11.189 5.095 1.00 0.00 N ATOM 199 CA ARG A 18 -9.252 10.033 5.403 1.00 0.00 C ATOM 200 C ARG A 18 -10.058 8.741 5.303 1.00 0.00 C ATOM 201 O ARG A 18 -10.435 8.153 6.317 1.00 0.00 O ATOM 202 CB ARG A 18 -8.654 10.167 6.804 1.00 0.00 C ATOM 203 CG ARG A 18 -7.808 11.417 6.988 1.00 0.00 C ATOM 204 CD ARG A 18 -6.469 11.292 6.279 1.00 0.00 C ATOM 205 NE ARG A 18 -5.597 12.432 6.551 1.00 0.00 N ATOM 206 CZ ARG A 18 -4.395 12.584 6.007 1.00 0.00 C ATOM 207 NH1 ARG A 18 -3.925 11.674 5.165 1.00 0.00 N ATOM 208 NH2 ARG A 18 -3.661 13.649 6.304 1.00 0.00 N ATOM 0 H ARG A 18 -10.882 11.313 5.720 1.00 0.00 H new ATOM 0 HA ARG A 18 -8.443 9.994 4.673 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.462 10.174 7.536 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.042 9.290 7.014 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.346 12.282 6.601 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.643 11.593 8.051 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.975 10.374 6.597 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.634 11.210 5.205 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.930 13.151 7.194 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.487 10.855 4.934 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.002 11.793 4.749 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.020 14.352 6.951 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.738 13.765 5.886 1.00 0.00 H new ATOM 222 N TRP A 19 -10.318 8.305 4.076 1.00 0.00 N ATOM 223 CA TRP A 19 -11.080 7.083 3.845 1.00 0.00 C ATOM 224 C TRP A 19 -10.835 6.548 2.438 1.00 0.00 C ATOM 225 O TRP A 19 -10.761 7.313 1.476 1.00 0.00 O ATOM 226 CB TRP A 19 -12.573 7.340 4.054 1.00 0.00 C ATOM 227 CG TRP A 19 -12.865 8.210 5.239 1.00 0.00 C ATOM 228 CD1 TRP A 19 -12.866 9.576 5.273 1.00 0.00 C ATOM 229 CD2 TRP A 19 -13.198 7.774 6.561 1.00 0.00 C ATOM 230 NE1 TRP A 19 -13.179 10.014 6.537 1.00 0.00 N ATOM 231 CE2 TRP A 19 -13.388 8.928 7.345 1.00 0.00 C ATOM 232 CE3 TRP A 19 -13.356 6.520 7.158 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -13.726 8.863 8.694 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -13.691 6.458 8.497 1.00 0.00 C ATOM 235 CH2 TRP A 19 -13.874 7.623 9.253 1.00 0.00 C ATOM 0 H TRP A 19 -10.013 8.779 3.226 1.00 0.00 H new ATOM 0 HA TRP A 19 -10.745 6.334 4.562 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -12.983 7.808 3.159 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -13.085 6.386 4.178 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -12.652 10.217 4.430 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -13.245 10.990 6.827 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -13.219 5.616 6.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -13.866 9.760 9.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -13.814 5.494 8.969 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -14.137 7.541 10.297 1.00 0.00 H new ATOM 246 N CYS A 20 -10.711 5.230 2.324 1.00 0.00 N ATOM 247 CA CYS A 20 -10.476 4.592 1.035 1.00 0.00 C ATOM 248 C CYS A 20 -11.730 3.875 0.545 1.00 0.00 C ATOM 249 O CYS A 20 -12.020 2.752 0.960 1.00 0.00 O ATOM 250 CB CYS A 20 -9.316 3.599 1.138 1.00 0.00 C ATOM 251 SG CYS A 20 -7.866 4.241 2.035 1.00 0.00 S ATOM 0 H CYS A 20 -10.769 4.583 3.110 1.00 0.00 H new ATOM 0 HA CYS A 20 -10.219 5.369 0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.668 2.696 1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.009 3.309 0.133 1.00 0.00 H new ATOM 256 N HIS A 21 -12.472 4.531 -0.342 1.00 0.00 N ATOM 257 CA HIS A 21 -13.696 3.957 -0.889 1.00 0.00 C ATOM 258 C HIS A 21 -13.410 3.204 -2.185 1.00 0.00 C ATOM 259 O HIS A 21 -13.512 3.765 -3.276 1.00 0.00 O ATOM 260 CB HIS A 21 -14.731 5.054 -1.141 1.00 0.00 C ATOM 261 CG HIS A 21 -16.091 4.527 -1.480 1.00 0.00 C ATOM 262 ND1 HIS A 21 -17.258 5.151 -1.093 1.00 0.00 N ATOM 263 CD2 HIS A 21 -16.467 3.428 -2.176 1.00 0.00 C ATOM 264 CE1 HIS A 21 -18.293 4.459 -1.535 1.00 0.00 C ATOM 265 NE2 HIS A 21 -17.840 3.409 -2.196 1.00 0.00 N ATOM 0 H HIS A 21 -12.247 5.460 -0.697 1.00 0.00 H new ATOM 0 HA HIS A 21 -14.095 3.252 -0.160 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -14.805 5.683 -0.254 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -14.383 5.690 -1.955 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -17.314 6.013 -0.550 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -15.810 2.702 -2.631 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -19.332 4.709 -1.382 1.00 0.00 H new ATOM 274 N ASP A 22 -13.050 1.932 -2.057 1.00 0.00 N ATOM 275 CA ASP A 22 -12.750 1.102 -3.218 1.00 0.00 C ATOM 276 C ASP A 22 -13.981 0.315 -3.657 1.00 0.00 C ATOM 277 O ASP A 22 -14.474 0.485 -4.771 1.00 0.00 O ATOM 278 CB ASP A 22 -11.602 0.142 -2.902 1.00 0.00 C ATOM 279 CG ASP A 22 -10.278 0.860 -2.725 1.00 0.00 C ATOM 280 OD1 ASP A 22 -10.281 1.981 -2.174 1.00 0.00 O ATOM 281 OD2 ASP A 22 -9.241 0.302 -3.137 1.00 0.00 O ATOM 0 H ASP A 22 -12.959 1.453 -1.161 1.00 0.00 H new ATOM 0 HA ASP A 22 -12.451 1.758 -4.035 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -11.836 -0.412 -1.993 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.511 -0.588 -3.706 1.00 0.00 H new ATOM 286 N ASN A 23 -14.471 -0.549 -2.773 1.00 0.00 N ATOM 287 CA ASN A 23 -15.643 -1.364 -3.070 1.00 0.00 C ATOM 288 C ASN A 23 -16.732 -1.152 -2.023 1.00 0.00 C ATOM 289 O ASN A 23 -16.948 -1.998 -1.156 1.00 0.00 O ATOM 290 CB ASN A 23 -15.259 -2.844 -3.131 1.00 0.00 C ATOM 291 CG ASN A 23 -13.895 -3.062 -3.756 1.00 0.00 C ATOM 292 OD1 ASN A 23 -13.659 -2.687 -4.904 1.00 0.00 O ATOM 293 ND2 ASN A 23 -12.989 -3.672 -3.000 1.00 0.00 N ATOM 0 H ASN A 23 -14.074 -0.702 -1.846 1.00 0.00 H new ATOM 0 HA ASN A 23 -16.032 -1.057 -4.041 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -15.265 -3.260 -2.123 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -16.010 -3.388 -3.704 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.053 -3.847 -3.366 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.229 -3.966 -2.053 1.00 0.00 H new ATOM 300 N GLY A 24 -17.417 -0.016 -2.111 1.00 0.00 N ATOM 301 CA GLY A 24 -18.476 0.287 -1.166 1.00 0.00 C ATOM 302 C GLY A 24 -18.099 -0.063 0.259 1.00 0.00 C ATOM 303 O GLY A 24 -18.968 -0.264 1.108 1.00 0.00 O ATOM 0 H GLY A 24 -17.257 0.700 -2.820 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.718 1.348 -1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -19.376 -0.261 -1.445 1.00 0.00 H new ATOM 307 N VAL A 25 -16.798 -0.140 0.524 1.00 0.00 N ATOM 308 CA VAL A 25 -16.307 -0.469 1.857 1.00 0.00 C ATOM 309 C VAL A 25 -15.230 0.512 2.304 1.00 0.00 C ATOM 310 O VAL A 25 -14.315 0.832 1.547 1.00 0.00 O ATOM 311 CB VAL A 25 -15.736 -1.899 1.907 1.00 0.00 C ATOM 312 CG1 VAL A 25 -15.120 -2.180 3.268 1.00 0.00 C ATOM 313 CG2 VAL A 25 -16.820 -2.917 1.583 1.00 0.00 C ATOM 0 H VAL A 25 -16.065 0.021 -0.167 1.00 0.00 H new ATOM 0 HA VAL A 25 -17.159 -0.401 2.534 1.00 0.00 H new ATOM 0 HB VAL A 25 -14.952 -1.985 1.155 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -14.722 -3.195 3.285 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -14.314 -1.471 3.456 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -15.882 -2.076 4.041 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -16.399 -3.922 1.623 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -17.627 -2.833 2.310 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -17.211 -2.727 0.583 1.00 0.00 H new ATOM 323 N ASN A 26 -15.346 0.987 3.540 1.00 0.00 N ATOM 324 CA ASN A 26 -14.381 1.933 4.089 1.00 0.00 C ATOM 325 C ASN A 26 -13.327 1.212 4.924 1.00 0.00 C ATOM 326 O ASN A 26 -13.654 0.391 5.781 1.00 0.00 O ATOM 327 CB ASN A 26 -15.095 2.982 4.944 1.00 0.00 C ATOM 328 CG ASN A 26 -16.084 2.364 5.913 1.00 0.00 C ATOM 329 OD1 ASN A 26 -16.148 1.143 6.057 1.00 0.00 O ATOM 330 ND2 ASN A 26 -16.862 3.207 6.582 1.00 0.00 N ATOM 0 H ASN A 26 -16.098 0.732 4.180 1.00 0.00 H new ATOM 0 HA ASN A 26 -13.882 2.430 3.257 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.355 3.557 5.502 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.618 3.682 4.293 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.548 2.850 7.247 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -16.774 4.212 6.430 1.00 0.00 H new ATOM 337 N TYR A 27 -12.062 1.526 4.668 1.00 0.00 N ATOM 338 CA TYR A 27 -10.959 0.908 5.395 1.00 0.00 C ATOM 339 C TYR A 27 -10.192 1.946 6.207 1.00 0.00 C ATOM 340 O TYR A 27 -10.191 3.133 5.879 1.00 0.00 O ATOM 341 CB TYR A 27 -10.012 0.203 4.422 1.00 0.00 C ATOM 342 CG TYR A 27 -10.724 -0.632 3.381 1.00 0.00 C ATOM 343 CD1 TYR A 27 -11.111 -1.938 3.655 1.00 0.00 C ATOM 344 CD2 TYR A 27 -11.011 -0.114 2.125 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.760 -2.704 2.707 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.662 -0.872 1.171 1.00 0.00 C ATOM 347 CZ TYR A 27 -12.034 -2.167 1.467 1.00 0.00 C ATOM 348 OH TYR A 27 -12.683 -2.927 0.520 1.00 0.00 O ATOM 0 H TYR A 27 -11.775 2.205 3.963 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.377 0.173 6.083 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.399 0.951 3.919 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.334 -0.437 4.987 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.901 -2.361 4.626 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.720 0.899 1.890 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.051 -3.718 2.936 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.878 -0.453 0.199 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.800 -2.400 -0.298 1.00 0.00 H new ATOM 358 N LYS A 28 -9.537 1.490 7.269 1.00 0.00 N ATOM 359 CA LYS A 28 -8.762 2.376 8.130 1.00 0.00 C ATOM 360 C LYS A 28 -7.310 2.449 7.670 1.00 0.00 C ATOM 361 O LYS A 28 -6.680 1.423 7.407 1.00 0.00 O ATOM 362 CB LYS A 28 -8.825 1.895 9.581 1.00 0.00 C ATOM 363 CG LYS A 28 -10.006 2.454 10.356 1.00 0.00 C ATOM 364 CD LYS A 28 -10.018 1.953 11.791 1.00 0.00 C ATOM 365 CE LYS A 28 -11.271 2.402 12.527 1.00 0.00 C ATOM 366 NZ LYS A 28 -11.231 2.028 13.968 1.00 0.00 N ATOM 0 H LYS A 28 -9.527 0.511 7.555 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.195 3.374 8.066 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.876 0.806 9.592 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.902 2.176 10.089 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.964 3.543 10.350 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.935 2.168 9.862 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.961 0.865 11.798 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.136 2.322 12.314 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.379 3.483 12.435 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.147 1.953 12.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.102 2.351 14.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.154 0.995 14.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.409 2.477 14.420 1.00 0.00 H new ATOM 380 N ILE A 29 -6.784 3.665 7.575 1.00 0.00 N ATOM 381 CA ILE A 29 -5.405 3.870 7.149 1.00 0.00 C ATOM 382 C ILE A 29 -4.467 2.876 7.827 1.00 0.00 C ATOM 383 O ILE A 29 -4.366 2.839 9.052 1.00 0.00 O ATOM 384 CB ILE A 29 -4.927 5.301 7.457 1.00 0.00 C ATOM 385 CG1 ILE A 29 -5.778 6.321 6.697 1.00 0.00 C ATOM 386 CG2 ILE A 29 -3.457 5.458 7.099 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.566 7.747 7.156 1.00 0.00 C ATOM 0 H ILE A 29 -7.292 4.524 7.787 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.381 3.712 6.071 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.042 5.484 8.525 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.549 6.252 5.633 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.831 6.063 6.814 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.135 6.475 7.323 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.863 4.753 7.681 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.318 5.259 6.036 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.201 8.415 6.574 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.823 7.831 8.212 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.521 8.024 7.013 1.00 0.00 H new ATOM 399 N GLY A 30 -3.781 2.073 7.019 1.00 0.00 N ATOM 400 CA GLY A 30 -2.859 1.091 7.558 1.00 0.00 C ATOM 401 C GLY A 30 -3.367 -0.329 7.401 1.00 0.00 C ATOM 402 O GLY A 30 -2.579 -1.269 7.309 1.00 0.00 O ATOM 0 H GLY A 30 -3.848 2.085 6.001 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.896 1.187 7.056 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.689 1.298 8.615 1.00 0.00 H new ATOM 406 N GLU A 31 -4.687 -0.484 7.372 1.00 0.00 N ATOM 407 CA GLU A 31 -5.297 -1.800 7.228 1.00 0.00 C ATOM 408 C GLU A 31 -5.042 -2.369 5.835 1.00 0.00 C ATOM 409 O GLU A 31 -4.549 -1.672 4.948 1.00 0.00 O ATOM 410 CB GLU A 31 -6.803 -1.720 7.490 1.00 0.00 C ATOM 411 CG GLU A 31 -7.171 -1.831 8.959 1.00 0.00 C ATOM 412 CD GLU A 31 -6.725 -3.143 9.576 1.00 0.00 C ATOM 413 OE1 GLU A 31 -7.272 -4.197 9.191 1.00 0.00 O ATOM 414 OE2 GLU A 31 -5.826 -3.114 10.443 1.00 0.00 O ATOM 0 H GLU A 31 -5.353 0.285 7.446 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.842 -2.465 7.962 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.182 -0.775 7.100 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.302 -2.516 6.938 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.718 -1.004 9.506 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.251 -1.732 9.067 1.00 0.00 H new ATOM 421 N LYS A 32 -5.381 -3.640 5.649 1.00 0.00 N ATOM 422 CA LYS A 32 -5.191 -4.304 4.366 1.00 0.00 C ATOM 423 C LYS A 32 -6.338 -5.266 4.074 1.00 0.00 C ATOM 424 O LYS A 32 -6.816 -5.965 4.968 1.00 0.00 O ATOM 425 CB LYS A 32 -3.861 -5.062 4.352 1.00 0.00 C ATOM 426 CG LYS A 32 -2.656 -4.179 4.626 1.00 0.00 C ATOM 427 CD LYS A 32 -2.343 -4.107 6.112 1.00 0.00 C ATOM 428 CE LYS A 32 -0.981 -3.479 6.365 1.00 0.00 C ATOM 429 NZ LYS A 32 -0.618 -3.505 7.809 1.00 0.00 N ATOM 0 H LYS A 32 -5.790 -4.232 6.373 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.175 -3.539 3.590 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.897 -5.856 5.098 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.736 -5.542 3.382 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.790 -4.567 4.089 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.845 -3.176 4.244 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.113 -3.525 6.619 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.368 -5.110 6.539 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.223 -4.012 5.790 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.985 -2.448 6.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.407 -3.360 7.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.127 -2.748 8.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.880 -4.425 8.216 1.00 0.00 H new ATOM 443 N TRP A 33 -6.775 -5.295 2.821 1.00 0.00 N ATOM 444 CA TRP A 33 -7.867 -6.173 2.413 1.00 0.00 C ATOM 445 C TRP A 33 -7.521 -6.908 1.122 1.00 0.00 C ATOM 446 O TRP A 33 -6.477 -6.661 0.518 1.00 0.00 O ATOM 447 CB TRP A 33 -9.154 -5.367 2.226 1.00 0.00 C ATOM 448 CG TRP A 33 -9.035 -4.290 1.190 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.327 -4.397 -0.140 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.592 -2.945 1.400 1.00 0.00 C ATOM 451 NE1 TRP A 33 -9.091 -3.198 -0.770 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.641 -2.292 0.153 1.00 0.00 C ATOM 453 CE3 TRP A 33 -8.160 -2.229 2.519 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -8.273 -0.958 -0.003 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -7.795 -0.905 2.363 1.00 0.00 C ATOM 456 CH2 TRP A 33 -7.854 -0.281 1.110 1.00 0.00 C ATOM 0 H TRP A 33 -6.391 -4.722 2.070 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.020 -6.911 3.200 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.961 -6.044 1.945 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.433 -4.916 3.178 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.690 -5.291 -0.625 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -9.229 -3.013 -1.764 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -8.112 -2.702 3.489 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -8.317 -0.475 -0.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -7.459 -0.342 3.221 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.563 0.755 1.021 1.00 0.00 H new ATOM 467 N ASP A 34 -8.402 -7.810 0.706 1.00 0.00 N ATOM 468 CA ASP A 34 -8.190 -8.580 -0.514 1.00 0.00 C ATOM 469 C ASP A 34 -9.000 -8.001 -1.670 1.00 0.00 C ATOM 470 O ASP A 34 -10.016 -7.340 -1.459 1.00 0.00 O ATOM 471 CB ASP A 34 -8.571 -10.045 -0.291 1.00 0.00 C ATOM 472 CG ASP A 34 -7.519 -10.803 0.494 1.00 0.00 C ATOM 473 OD1 ASP A 34 -6.329 -10.717 0.128 1.00 0.00 O ATOM 474 OD2 ASP A 34 -7.887 -11.484 1.475 1.00 0.00 O ATOM 0 H ASP A 34 -9.270 -8.026 1.196 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.132 -8.523 -0.771 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.522 -10.093 0.240 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.720 -10.530 -1.256 1.00 0.00 H new ATOM 479 N ARG A 35 -8.541 -8.253 -2.892 1.00 0.00 N ATOM 480 CA ARG A 35 -9.222 -7.755 -4.081 1.00 0.00 C ATOM 481 C ARG A 35 -8.840 -8.575 -5.310 1.00 0.00 C ATOM 482 O ARG A 35 -8.055 -9.519 -5.218 1.00 0.00 O ATOM 483 CB ARG A 35 -8.879 -6.282 -4.311 1.00 0.00 C ATOM 484 CG ARG A 35 -7.469 -6.059 -4.833 1.00 0.00 C ATOM 485 CD ARG A 35 -7.387 -4.814 -5.703 1.00 0.00 C ATOM 486 NE ARG A 35 -8.295 -4.885 -6.845 1.00 0.00 N ATOM 487 CZ ARG A 35 -8.761 -3.815 -7.480 1.00 0.00 C ATOM 488 NH1 ARG A 35 -8.406 -2.599 -7.087 1.00 0.00 N ATOM 489 NH2 ARG A 35 -9.583 -3.960 -8.512 1.00 0.00 N ATOM 0 H ARG A 35 -7.701 -8.799 -3.084 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.296 -7.851 -3.921 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.591 -5.858 -5.020 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.000 -5.739 -3.374 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.780 -5.964 -3.994 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.151 -6.928 -5.409 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.626 -3.936 -5.103 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.365 -4.687 -6.060 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.587 -5.806 -7.173 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.773 -2.483 -6.295 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.765 -1.780 -7.577 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.857 -4.893 -8.818 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.940 -3.138 -8.999 1.00 0.00 H new ATOM 503 N GLN A 36 -9.401 -8.208 -6.457 1.00 0.00 N ATOM 504 CA GLN A 36 -9.120 -8.911 -7.704 1.00 0.00 C ATOM 505 C GLN A 36 -7.973 -8.245 -8.458 1.00 0.00 C ATOM 506 O GLN A 36 -7.787 -7.032 -8.378 1.00 0.00 O ATOM 507 CB GLN A 36 -10.370 -8.952 -8.584 1.00 0.00 C ATOM 508 CG GLN A 36 -10.201 -9.788 -9.843 1.00 0.00 C ATOM 509 CD GLN A 36 -11.516 -10.331 -10.364 1.00 0.00 C ATOM 510 OE1 GLN A 36 -12.559 -10.182 -9.726 1.00 0.00 O ATOM 511 NE2 GLN A 36 -11.475 -10.965 -11.530 1.00 0.00 N ATOM 0 H GLN A 36 -10.052 -7.429 -6.549 1.00 0.00 H new ATOM 0 HA GLN A 36 -8.825 -9.931 -7.458 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.201 -9.351 -8.002 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.638 -7.934 -8.867 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.731 -9.181 -10.617 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -9.526 -10.618 -9.635 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -10.589 -11.066 -12.025 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -12.330 -11.351 -11.931 1.00 0.00 H new ATOM 520 N GLY A 37 -7.207 -9.048 -9.190 1.00 0.00 N ATOM 521 CA GLY A 37 -6.088 -8.518 -9.947 1.00 0.00 C ATOM 522 C GLY A 37 -6.500 -8.021 -11.318 1.00 0.00 C ATOM 523 O GLY A 37 -7.190 -7.009 -11.437 1.00 0.00 O ATOM 0 H GLY A 37 -7.341 -10.056 -9.272 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.631 -7.700 -9.390 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.329 -9.292 -10.057 1.00 0.00 H new ATOM 527 N GLU A 38 -6.074 -8.734 -12.357 1.00 0.00 N ATOM 528 CA GLU A 38 -6.402 -8.357 -13.727 1.00 0.00 C ATOM 529 C GLU A 38 -7.038 -9.525 -14.475 1.00 0.00 C ATOM 530 O GLU A 38 -8.035 -9.357 -15.176 1.00 0.00 O ATOM 531 CB GLU A 38 -5.146 -7.888 -14.464 1.00 0.00 C ATOM 532 CG GLU A 38 -5.426 -6.871 -15.557 1.00 0.00 C ATOM 533 CD GLU A 38 -6.136 -5.637 -15.037 1.00 0.00 C ATOM 534 OE1 GLU A 38 -5.533 -4.900 -14.230 1.00 0.00 O ATOM 535 OE2 GLU A 38 -7.297 -5.408 -15.439 1.00 0.00 O ATOM 0 H GLU A 38 -5.502 -9.575 -12.276 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.120 -7.538 -13.690 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.453 -7.453 -13.744 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.648 -8.753 -14.903 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.486 -6.576 -16.023 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.034 -7.336 -16.333 1.00 0.00 H new ATOM 542 N ASN A 39 -6.454 -10.708 -14.321 1.00 0.00 N ATOM 543 CA ASN A 39 -6.962 -11.904 -14.982 1.00 0.00 C ATOM 544 C ASN A 39 -7.760 -12.767 -14.009 1.00 0.00 C ATOM 545 O ASN A 39 -8.822 -13.286 -14.350 1.00 0.00 O ATOM 546 CB ASN A 39 -5.807 -12.716 -15.572 1.00 0.00 C ATOM 547 CG ASN A 39 -5.040 -11.946 -16.629 1.00 0.00 C ATOM 548 OD1 ASN A 39 -5.628 -11.239 -17.448 1.00 0.00 O ATOM 549 ND2 ASN A 39 -3.719 -12.080 -16.616 1.00 0.00 N ATOM 0 H ASN A 39 -5.628 -10.864 -13.744 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.625 -11.589 -15.788 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -5.126 -13.007 -14.773 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.198 -13.635 -16.008 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.150 -11.586 -17.303 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.274 -12.677 -15.919 1.00 0.00 H new ATOM 556 N GLY A 40 -7.239 -12.915 -12.794 1.00 0.00 N ATOM 557 CA GLY A 40 -7.916 -13.715 -11.790 1.00 0.00 C ATOM 558 C GLY A 40 -7.016 -14.058 -10.619 1.00 0.00 C ATOM 559 O GLY A 40 -7.045 -15.179 -10.114 1.00 0.00 O ATOM 0 H GLY A 40 -6.361 -12.495 -12.488 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.789 -13.174 -11.427 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.279 -14.635 -12.247 1.00 0.00 H new ATOM 563 N GLN A 41 -6.213 -13.090 -10.188 1.00 0.00 N ATOM 564 CA GLN A 41 -5.299 -13.297 -9.071 1.00 0.00 C ATOM 565 C GLN A 41 -5.717 -12.464 -7.864 1.00 0.00 C ATOM 566 O GLN A 41 -6.270 -11.375 -8.012 1.00 0.00 O ATOM 567 CB GLN A 41 -3.869 -12.940 -9.482 1.00 0.00 C ATOM 568 CG GLN A 41 -3.300 -13.850 -10.559 1.00 0.00 C ATOM 569 CD GLN A 41 -1.856 -13.531 -10.889 1.00 0.00 C ATOM 570 OE1 GLN A 41 -1.556 -12.490 -11.474 1.00 0.00 O ATOM 571 NE2 GLN A 41 -0.950 -14.427 -10.514 1.00 0.00 N ATOM 0 H GLN A 41 -6.177 -12.155 -10.595 1.00 0.00 H new ATOM 0 HA GLN A 41 -5.337 -14.350 -8.793 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.849 -11.911 -9.840 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.226 -12.984 -8.603 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.373 -14.886 -10.229 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.904 -13.759 -11.462 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -1.242 -15.277 -10.031 1.00 0.00 H new ATOM 0 HE22 GLN A 41 0.038 -14.265 -10.709 1.00 0.00 H new ATOM 580 N MET A 42 -5.448 -12.984 -6.671 1.00 0.00 N ATOM 581 CA MET A 42 -5.796 -12.286 -5.438 1.00 0.00 C ATOM 582 C MET A 42 -4.709 -11.289 -5.052 1.00 0.00 C ATOM 583 O MET A 42 -3.542 -11.654 -4.908 1.00 0.00 O ATOM 584 CB MET A 42 -6.011 -13.290 -4.303 1.00 0.00 C ATOM 585 CG MET A 42 -7.353 -14.001 -4.367 1.00 0.00 C ATOM 586 SD MET A 42 -7.890 -14.617 -2.760 1.00 0.00 S ATOM 587 CE MET A 42 -8.763 -13.188 -2.125 1.00 0.00 C ATOM 0 H MET A 42 -4.991 -13.885 -6.532 1.00 0.00 H new ATOM 0 HA MET A 42 -6.722 -11.737 -5.609 1.00 0.00 H new ATOM 0 HB2 MET A 42 -5.214 -14.033 -4.330 1.00 0.00 H new ATOM 0 HB3 MET A 42 -5.930 -12.770 -3.349 1.00 0.00 H new ATOM 0 HG2 MET A 42 -8.105 -13.316 -4.759 1.00 0.00 H new ATOM 0 HG3 MET A 42 -7.286 -14.834 -5.067 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.450 -12.997 -1.098 1.00 0.00 H new ATOM 0 HE2 MET A 42 -8.535 -12.319 -2.741 1.00 0.00 H new ATOM 0 HE3 MET A 42 -9.836 -13.377 -2.148 1.00 0.00 H new ATOM 597 N MET A 43 -5.098 -10.030 -4.887 1.00 0.00 N ATOM 598 CA MET A 43 -4.156 -8.981 -4.516 1.00 0.00 C ATOM 599 C MET A 43 -4.547 -8.343 -3.187 1.00 0.00 C ATOM 600 O MET A 43 -5.727 -8.273 -2.844 1.00 0.00 O ATOM 601 CB MET A 43 -4.094 -7.912 -5.609 1.00 0.00 C ATOM 602 CG MET A 43 -3.812 -8.473 -6.993 1.00 0.00 C ATOM 603 SD MET A 43 -3.302 -7.204 -8.168 1.00 0.00 S ATOM 604 CE MET A 43 -1.734 -6.701 -7.463 1.00 0.00 C ATOM 0 H MET A 43 -6.060 -9.711 -5.004 1.00 0.00 H new ATOM 0 HA MET A 43 -3.171 -9.435 -4.405 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.040 -7.371 -5.631 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.319 -7.189 -5.355 1.00 0.00 H new ATOM 0 HG2 MET A 43 -3.032 -9.231 -6.921 1.00 0.00 H new ATOM 0 HG3 MET A 43 -4.706 -8.971 -7.368 1.00 0.00 H new ATOM 0 HE1 MET A 43 -1.087 -6.316 -8.251 1.00 0.00 H new ATOM 0 HE2 MET A 43 -1.903 -5.922 -6.719 1.00 0.00 H new ATOM 0 HE3 MET A 43 -1.257 -7.558 -6.989 1.00 0.00 H new ATOM 614 N SER A 44 -3.548 -7.880 -2.441 1.00 0.00 N ATOM 615 CA SER A 44 -3.788 -7.252 -1.147 1.00 0.00 C ATOM 616 C SER A 44 -3.514 -5.752 -1.212 1.00 0.00 C ATOM 617 O SER A 44 -2.411 -5.325 -1.555 1.00 0.00 O ATOM 618 CB SER A 44 -2.909 -7.896 -0.073 1.00 0.00 C ATOM 619 OG SER A 44 -3.056 -7.233 1.170 1.00 0.00 O ATOM 0 H SER A 44 -2.565 -7.928 -2.711 1.00 0.00 H new ATOM 0 HA SER A 44 -4.836 -7.402 -0.887 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.176 -8.947 0.038 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.865 -7.863 -0.385 1.00 0.00 H new ATOM 0 HG SER A 44 -2.485 -7.664 1.840 1.00 0.00 H new ATOM 625 N CYS A 45 -4.526 -4.957 -0.881 1.00 0.00 N ATOM 626 CA CYS A 45 -4.397 -3.505 -0.901 1.00 0.00 C ATOM 627 C CYS A 45 -4.088 -2.967 0.493 1.00 0.00 C ATOM 628 O CYS A 45 -4.505 -3.542 1.500 1.00 0.00 O ATOM 629 CB CYS A 45 -5.680 -2.866 -1.434 1.00 0.00 C ATOM 630 SG CYS A 45 -5.979 -3.164 -3.206 1.00 0.00 S ATOM 0 H CYS A 45 -5.445 -5.294 -0.595 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.569 -3.248 -1.562 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.527 -3.248 -0.864 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.637 -1.791 -1.260 1.00 0.00 H new ATOM 635 N THR A 46 -3.356 -1.859 0.545 1.00 0.00 N ATOM 636 CA THR A 46 -2.991 -1.243 1.815 1.00 0.00 C ATOM 637 C THR A 46 -3.283 0.253 1.804 1.00 0.00 C ATOM 638 O THR A 46 -2.675 1.009 1.045 1.00 0.00 O ATOM 639 CB THR A 46 -1.500 -1.461 2.137 1.00 0.00 C ATOM 640 OG1 THR A 46 -1.221 -2.862 2.238 1.00 0.00 O ATOM 641 CG2 THR A 46 -1.120 -0.768 3.436 1.00 0.00 C ATOM 0 H THR A 46 -3.004 -1.369 -0.278 1.00 0.00 H new ATOM 0 HA THR A 46 -3.595 -1.723 2.585 1.00 0.00 H new ATOM 0 HB THR A 46 -0.909 -1.031 1.328 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.271 -2.993 2.441 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.063 -0.936 3.642 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.306 0.302 3.346 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.718 -1.173 4.253 1.00 0.00 H new ATOM 649 N CYS A 47 -4.216 0.675 2.650 1.00 0.00 N ATOM 650 CA CYS A 47 -4.589 2.081 2.739 1.00 0.00 C ATOM 651 C CYS A 47 -3.404 2.931 3.190 1.00 0.00 C ATOM 652 O CYS A 47 -2.983 2.867 4.346 1.00 0.00 O ATOM 653 CB CYS A 47 -5.757 2.261 3.710 1.00 0.00 C ATOM 654 SG CYS A 47 -6.574 3.885 3.600 1.00 0.00 S ATOM 0 H CYS A 47 -4.728 0.062 3.285 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.896 2.412 1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.495 1.482 3.521 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.394 2.117 4.728 1.00 0.00 H new ATOM 659 N LEU A 48 -2.870 3.727 2.269 1.00 0.00 N ATOM 660 CA LEU A 48 -1.733 4.590 2.571 1.00 0.00 C ATOM 661 C LEU A 48 -2.191 5.870 3.263 1.00 0.00 C ATOM 662 O LEU A 48 -1.833 6.128 4.412 1.00 0.00 O ATOM 663 CB LEU A 48 -0.975 4.934 1.288 1.00 0.00 C ATOM 664 CG LEU A 48 -0.538 3.747 0.428 1.00 0.00 C ATOM 665 CD1 LEU A 48 -0.219 4.203 -0.987 1.00 0.00 C ATOM 666 CD2 LEU A 48 0.663 3.050 1.050 1.00 0.00 C ATOM 0 H LEU A 48 -3.206 3.792 1.308 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.068 4.052 3.246 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.605 5.585 0.681 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.088 5.509 1.556 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.361 3.034 0.381 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.090 3.345 -1.585 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.105 4.655 -1.432 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.587 4.936 -0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.960 2.208 0.424 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.492 3.754 1.128 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.399 2.688 2.044 1.00 0.00 H new ATOM 678 N GLY A 49 -2.985 6.668 2.556 1.00 0.00 N ATOM 679 CA GLY A 49 -3.480 7.910 3.120 1.00 0.00 C ATOM 680 C GLY A 49 -2.700 9.117 2.638 1.00 0.00 C ATOM 681 O GLY A 49 -2.302 9.966 3.435 1.00 0.00 O ATOM 0 H GLY A 49 -3.294 6.477 1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.531 8.032 2.857 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.428 7.858 4.207 1.00 0.00 H new ATOM 685 N ASN A 50 -2.478 9.193 1.330 1.00 0.00 N ATOM 686 CA ASN A 50 -1.738 10.304 0.743 1.00 0.00 C ATOM 687 C ASN A 50 -2.624 11.110 -0.201 1.00 0.00 C ATOM 688 O ASN A 50 -2.502 12.331 -0.293 1.00 0.00 O ATOM 689 CB ASN A 50 -0.511 9.785 -0.010 1.00 0.00 C ATOM 690 CG ASN A 50 0.311 8.818 0.820 1.00 0.00 C ATOM 691 OD1 ASN A 50 0.617 9.086 1.982 1.00 0.00 O ATOM 692 ND2 ASN A 50 0.673 7.687 0.226 1.00 0.00 N ATOM 0 H ASN A 50 -2.800 8.498 0.656 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.411 10.957 1.552 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.833 9.290 -0.926 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.114 10.628 -0.306 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.227 6.998 0.735 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.397 7.507 -0.739 1.00 0.00 H new ATOM 699 N GLY A 51 -3.517 10.418 -0.902 1.00 0.00 N ATOM 700 CA GLY A 51 -4.412 11.086 -1.829 1.00 0.00 C ATOM 701 C GLY A 51 -5.830 10.557 -1.750 1.00 0.00 C ATOM 702 O GLY A 51 -6.097 9.414 -2.122 1.00 0.00 O ATOM 0 H GLY A 51 -3.637 9.407 -0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.415 12.156 -1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.037 10.961 -2.845 1.00 0.00 H new ATOM 706 N LYS A 52 -6.743 11.389 -1.261 1.00 0.00 N ATOM 707 CA LYS A 52 -8.143 11.000 -1.132 1.00 0.00 C ATOM 708 C LYS A 52 -8.264 9.556 -0.658 1.00 0.00 C ATOM 709 O LYS A 52 -9.267 8.890 -0.915 1.00 0.00 O ATOM 710 CB LYS A 52 -8.866 11.172 -2.469 1.00 0.00 C ATOM 711 CG LYS A 52 -8.349 10.254 -3.563 1.00 0.00 C ATOM 712 CD LYS A 52 -9.044 10.518 -4.888 1.00 0.00 C ATOM 713 CE LYS A 52 -8.507 11.772 -5.560 1.00 0.00 C ATOM 714 NZ LYS A 52 -7.075 11.625 -5.944 1.00 0.00 N ATOM 0 H LYS A 52 -6.539 12.338 -0.947 1.00 0.00 H new ATOM 0 HA LYS A 52 -8.608 11.648 -0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.930 10.986 -2.323 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -8.765 12.207 -2.797 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.275 10.396 -3.680 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.504 9.215 -3.271 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.906 9.662 -5.549 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -10.116 10.623 -4.723 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.101 11.991 -6.448 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.617 12.621 -4.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -6.847 12.302 -6.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.473 11.813 -5.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -6.904 10.657 -6.284 1.00 0.00 H new ATOM 728 N GLY A 53 -7.237 9.077 0.037 1.00 0.00 N ATOM 729 CA GLY A 53 -7.250 7.714 0.537 1.00 0.00 C ATOM 730 C GLY A 53 -6.490 6.760 -0.362 1.00 0.00 C ATOM 731 O GLY A 53 -6.942 5.644 -0.616 1.00 0.00 O ATOM 0 H GLY A 53 -6.396 9.608 0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.814 7.692 1.536 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.282 7.375 0.632 1.00 0.00 H new ATOM 735 N GLU A 54 -5.332 7.200 -0.846 1.00 0.00 N ATOM 736 CA GLU A 54 -4.510 6.376 -1.724 1.00 0.00 C ATOM 737 C GLU A 54 -4.157 5.051 -1.054 1.00 0.00 C ATOM 738 O GLU A 54 -3.883 5.003 0.145 1.00 0.00 O ATOM 739 CB GLU A 54 -3.231 7.122 -2.110 1.00 0.00 C ATOM 740 CG GLU A 54 -2.526 6.537 -3.322 1.00 0.00 C ATOM 741 CD GLU A 54 -3.341 6.673 -4.593 1.00 0.00 C ATOM 742 OE1 GLU A 54 -3.605 7.821 -5.008 1.00 0.00 O ATOM 743 OE2 GLU A 54 -3.714 5.632 -5.173 1.00 0.00 O ATOM 0 H GLU A 54 -4.943 8.121 -0.645 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.085 6.165 -2.626 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.476 8.165 -2.311 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.546 7.113 -1.262 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.566 7.036 -3.455 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.315 5.483 -3.141 1.00 0.00 H new ATOM 750 N PHE A 55 -4.165 3.978 -1.838 1.00 0.00 N ATOM 751 CA PHE A 55 -3.848 2.652 -1.321 1.00 0.00 C ATOM 752 C PHE A 55 -2.857 1.936 -2.235 1.00 0.00 C ATOM 753 O PHE A 55 -2.788 2.211 -3.432 1.00 0.00 O ATOM 754 CB PHE A 55 -5.122 1.818 -1.179 1.00 0.00 C ATOM 755 CG PHE A 55 -6.097 2.016 -2.305 1.00 0.00 C ATOM 756 CD1 PHE A 55 -5.993 1.269 -3.468 1.00 0.00 C ATOM 757 CD2 PHE A 55 -7.117 2.948 -2.201 1.00 0.00 C ATOM 758 CE1 PHE A 55 -6.888 1.450 -4.506 1.00 0.00 C ATOM 759 CE2 PHE A 55 -8.015 3.132 -3.235 1.00 0.00 C ATOM 760 CZ PHE A 55 -7.901 2.382 -4.389 1.00 0.00 C ATOM 0 H PHE A 55 -4.387 4.001 -2.833 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.390 2.772 -0.339 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.852 0.763 -1.124 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.610 2.072 -0.238 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -5.204 0.538 -3.564 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -7.211 3.538 -1.301 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -6.795 0.863 -5.408 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -8.805 3.862 -3.141 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.602 2.524 -5.198 1.00 0.00 H new ATOM 770 N LYS A 56 -2.091 1.015 -1.659 1.00 0.00 N ATOM 771 CA LYS A 56 -1.104 0.257 -2.419 1.00 0.00 C ATOM 772 C LYS A 56 -1.510 -1.209 -2.530 1.00 0.00 C ATOM 773 O LYS A 56 -1.682 -1.894 -1.521 1.00 0.00 O ATOM 774 CB LYS A 56 0.273 0.367 -1.759 1.00 0.00 C ATOM 775 CG LYS A 56 1.428 0.260 -2.739 1.00 0.00 C ATOM 776 CD LYS A 56 2.768 0.259 -2.023 1.00 0.00 C ATOM 777 CE LYS A 56 3.276 1.673 -1.789 1.00 0.00 C ATOM 778 NZ LYS A 56 3.756 2.306 -3.048 1.00 0.00 N ATOM 0 H LYS A 56 -2.135 0.776 -0.668 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.054 0.679 -3.423 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.340 1.320 -1.234 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.371 -0.417 -1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.326 -0.654 -3.324 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.390 1.093 -3.440 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.671 -0.257 -1.068 1.00 0.00 H new ATOM 0 HD3 LYS A 56 3.496 -0.297 -2.613 1.00 0.00 H new ATOM 0 HE2 LYS A 56 2.478 2.279 -1.359 1.00 0.00 H new ATOM 0 HE3 LYS A 56 4.087 1.652 -1.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.319 3.150 -2.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.344 1.629 -3.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 2.940 2.582 -3.631 1.00 0.00 H new ATOM 792 N CYS A 57 -1.661 -1.685 -3.761 1.00 0.00 N ATOM 793 CA CYS A 57 -2.047 -3.070 -4.004 1.00 0.00 C ATOM 794 C CYS A 57 -0.957 -3.811 -4.774 1.00 0.00 C ATOM 795 O CYS A 57 -0.710 -3.528 -5.947 1.00 0.00 O ATOM 796 CB CYS A 57 -3.364 -3.126 -4.780 1.00 0.00 C ATOM 797 SG CYS A 57 -4.640 -1.983 -4.162 1.00 0.00 S ATOM 0 H CYS A 57 -1.522 -1.132 -4.607 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.182 -3.559 -3.039 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.166 -2.900 -5.828 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.753 -4.143 -4.741 1.00 0.00 H new ATOM 802 N ASP A 58 -0.310 -4.760 -4.107 1.00 0.00 N ATOM 803 CA ASP A 58 0.752 -5.542 -4.729 1.00 0.00 C ATOM 804 C ASP A 58 0.519 -7.035 -4.523 1.00 0.00 C ATOM 805 O ASP A 58 -0.105 -7.463 -3.551 1.00 0.00 O ATOM 806 CB ASP A 58 2.113 -5.142 -4.155 1.00 0.00 C ATOM 807 CG ASP A 58 2.203 -5.378 -2.661 1.00 0.00 C ATOM 808 OD1 ASP A 58 1.161 -5.272 -1.979 1.00 0.00 O ATOM 809 OD2 ASP A 58 3.314 -5.670 -2.172 1.00 0.00 O ATOM 0 H ASP A 58 -0.502 -5.006 -3.136 1.00 0.00 H new ATOM 0 HA ASP A 58 0.743 -5.335 -5.799 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.897 -5.709 -4.657 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.297 -4.088 -4.365 1.00 0.00 H new ATOM 814 N PRO A 59 1.029 -7.849 -5.459 1.00 0.00 N ATOM 815 CA PRO A 59 0.888 -9.307 -5.402 1.00 0.00 C ATOM 816 C PRO A 59 1.710 -9.926 -4.276 1.00 0.00 C ATOM 817 O PRO A 59 2.941 -9.899 -4.305 1.00 0.00 O ATOM 818 CB PRO A 59 1.415 -9.768 -6.763 1.00 0.00 C ATOM 819 CG PRO A 59 2.349 -8.690 -7.193 1.00 0.00 C ATOM 820 CD PRO A 59 1.783 -7.409 -6.644 1.00 0.00 C ATOM 0 HA PRO A 59 -0.140 -9.609 -5.203 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.927 -10.727 -6.685 1.00 0.00 H new ATOM 0 HB3 PRO A 59 0.603 -9.897 -7.479 1.00 0.00 H new ATOM 0 HG2 PRO A 59 3.354 -8.868 -6.810 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.424 -8.649 -8.280 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.570 -6.703 -6.380 1.00 0.00 H new ATOM 0 HD3 PRO A 59 1.138 -6.912 -7.369 1.00 0.00 H new ATOM 828 N HIS A 60 1.022 -10.483 -3.285 1.00 0.00 N ATOM 829 CA HIS A 60 1.690 -11.110 -2.149 1.00 0.00 C ATOM 830 C HIS A 60 1.751 -12.624 -2.323 1.00 0.00 C ATOM 831 O HIS A 60 0.845 -13.230 -2.893 1.00 0.00 O ATOM 832 CB HIS A 60 0.963 -10.763 -0.849 1.00 0.00 C ATOM 833 CG HIS A 60 -0.308 -11.531 -0.650 1.00 0.00 C ATOM 834 ND1 HIS A 60 -1.288 -11.861 -1.523 1.00 0.00 N flip ATOM 835 CD2 HIS A 60 -0.689 -12.053 0.568 1.00 0.00 C flip ATOM 836 CE1 HIS A 60 -2.233 -12.571 -0.824 1.00 0.00 C flip ATOM 837 NE2 HIS A 60 -1.847 -12.674 0.435 1.00 0.00 N flip ATOM 0 H HIS A 60 0.003 -10.513 -3.245 1.00 0.00 H new ATOM 0 HA HIS A 60 2.709 -10.726 -2.101 1.00 0.00 H new ATOM 0 HB2 HIS A 60 1.629 -10.954 -0.008 1.00 0.00 H new ATOM 0 HB3 HIS A 60 0.738 -9.696 -0.841 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -0.128 -11.967 1.487 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -3.144 -12.979 -1.237 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -2.357 -13.152 1.178 1.00 0.00 H new ATOM 846 N GLU A 61 2.827 -13.229 -1.828 1.00 0.00 N ATOM 847 CA GLU A 61 3.007 -14.672 -1.931 1.00 0.00 C ATOM 848 C GLU A 61 3.151 -15.302 -0.549 1.00 0.00 C ATOM 849 O GLU A 61 3.577 -14.648 0.402 1.00 0.00 O ATOM 850 CB GLU A 61 4.236 -14.996 -2.782 1.00 0.00 C ATOM 851 CG GLU A 61 4.142 -16.329 -3.505 1.00 0.00 C ATOM 852 CD GLU A 61 5.451 -16.734 -4.155 1.00 0.00 C ATOM 853 OE1 GLU A 61 6.504 -16.608 -3.495 1.00 0.00 O ATOM 854 OE2 GLU A 61 5.423 -17.176 -5.322 1.00 0.00 O ATOM 0 H GLU A 61 3.586 -12.742 -1.352 1.00 0.00 H new ATOM 0 HA GLU A 61 2.122 -15.089 -2.411 1.00 0.00 H new ATOM 0 HB2 GLU A 61 4.378 -14.203 -3.516 1.00 0.00 H new ATOM 0 HB3 GLU A 61 5.119 -15.000 -2.143 1.00 0.00 H new ATOM 0 HG2 GLU A 61 3.838 -17.101 -2.798 1.00 0.00 H new ATOM 0 HG3 GLU A 61 3.365 -16.271 -4.267 1.00 0.00 H new ATOM 861 N ALA A 62 2.791 -16.578 -0.446 1.00 0.00 N ATOM 862 CA ALA A 62 2.881 -17.298 0.818 1.00 0.00 C ATOM 863 C ALA A 62 4.297 -17.809 1.059 1.00 0.00 C ATOM 864 O ALA A 62 4.876 -18.491 0.212 1.00 0.00 O ATOM 865 CB ALA A 62 1.890 -18.452 0.840 1.00 0.00 C ATOM 0 H ALA A 62 2.434 -17.134 -1.223 1.00 0.00 H new ATOM 0 HA ALA A 62 2.632 -16.605 1.621 1.00 0.00 H new ATOM 0 HB1 ALA A 62 1.968 -18.981 1.790 1.00 0.00 H new ATOM 0 HB2 ALA A 62 0.878 -18.065 0.723 1.00 0.00 H new ATOM 0 HB3 ALA A 62 2.113 -19.138 0.023 1.00 0.00 H new ATOM 871 N THR A 63 4.853 -17.476 2.220 1.00 0.00 N ATOM 872 CA THR A 63 6.202 -17.900 2.571 1.00 0.00 C ATOM 873 C THR A 63 6.404 -19.384 2.288 1.00 0.00 C ATOM 874 O THR A 63 5.817 -20.238 2.953 1.00 0.00 O ATOM 875 CB THR A 63 6.508 -17.626 4.056 1.00 0.00 C ATOM 876 OG1 THR A 63 5.599 -18.358 4.886 1.00 0.00 O ATOM 877 CG2 THR A 63 6.403 -16.141 4.366 1.00 0.00 C ATOM 0 H THR A 63 4.389 -16.914 2.933 1.00 0.00 H new ATOM 0 HA THR A 63 6.886 -17.319 1.953 1.00 0.00 H new ATOM 0 HB THR A 63 7.528 -17.951 4.260 1.00 0.00 H new ATOM 0 HG1 THR A 63 5.400 -19.223 4.470 1.00 0.00 H new ATOM 0 HG21 THR A 63 6.623 -15.973 5.420 1.00 0.00 H new ATOM 0 HG22 THR A 63 7.117 -15.590 3.754 1.00 0.00 H new ATOM 0 HG23 THR A 63 5.393 -15.794 4.147 1.00 0.00 H new ATOM 885 N CYS A 64 7.237 -19.684 1.298 1.00 0.00 N ATOM 886 CA CYS A 64 7.516 -21.067 0.926 1.00 0.00 C ATOM 887 C CYS A 64 8.998 -21.261 0.626 1.00 0.00 C ATOM 888 O CYS A 64 9.594 -20.496 -0.133 1.00 0.00 O ATOM 889 CB CYS A 64 6.680 -21.468 -0.291 1.00 0.00 C ATOM 890 SG CYS A 64 6.447 -23.252 -0.470 1.00 0.00 S ATOM 0 H CYS A 64 7.731 -18.989 0.738 1.00 0.00 H new ATOM 0 HA CYS A 64 7.248 -21.705 1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.703 -20.990 -0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 64 7.160 -21.083 -1.191 1.00 0.00 H new ATOM 0 HG CYS A 64 5.726 -23.492 -1.525 1.00 0.00 H new ATOM 896 N TYR A 65 9.589 -22.287 1.229 1.00 0.00 N ATOM 897 CA TYR A 65 11.004 -22.579 1.030 1.00 0.00 C ATOM 898 C TYR A 65 11.338 -22.665 -0.456 1.00 0.00 C ATOM 899 O TYR A 65 11.099 -23.687 -1.100 1.00 0.00 O ATOM 900 CB TYR A 65 11.378 -23.889 1.725 1.00 0.00 C ATOM 901 CG TYR A 65 11.054 -23.904 3.202 1.00 0.00 C ATOM 902 CD1 TYR A 65 9.803 -24.304 3.655 1.00 0.00 C ATOM 903 CD2 TYR A 65 12.000 -23.520 4.145 1.00 0.00 C ATOM 904 CE1 TYR A 65 9.503 -24.319 5.003 1.00 0.00 C ATOM 905 CE2 TYR A 65 11.709 -23.533 5.495 1.00 0.00 C ATOM 906 CZ TYR A 65 10.459 -23.933 5.919 1.00 0.00 C ATOM 907 OH TYR A 65 10.164 -23.948 7.263 1.00 0.00 O ATOM 0 H TYR A 65 9.110 -22.930 1.859 1.00 0.00 H new ATOM 0 HA TYR A 65 11.582 -21.765 1.468 1.00 0.00 H new ATOM 0 HB2 TYR A 65 10.854 -24.711 1.238 1.00 0.00 H new ATOM 0 HB3 TYR A 65 12.445 -24.069 1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 65 9.052 -24.608 2.941 1.00 0.00 H new ATOM 0 HD2 TYR A 65 12.980 -23.206 3.816 1.00 0.00 H new ATOM 0 HE1 TYR A 65 8.525 -24.631 5.338 1.00 0.00 H new ATOM 0 HE2 TYR A 65 12.456 -23.232 6.215 1.00 0.00 H new ATOM 0 HH TYR A 65 10.946 -23.649 7.773 1.00 0.00 H new ATOM 917 N ASP A 66 11.894 -21.585 -0.994 1.00 0.00 N ATOM 918 CA ASP A 66 12.265 -21.538 -2.404 1.00 0.00 C ATOM 919 C ASP A 66 13.690 -21.020 -2.574 1.00 0.00 C ATOM 920 O ASP A 66 14.237 -20.375 -1.680 1.00 0.00 O ATOM 921 CB ASP A 66 11.290 -20.649 -3.179 1.00 0.00 C ATOM 922 CG ASP A 66 11.415 -19.186 -2.803 1.00 0.00 C ATOM 923 OD1 ASP A 66 12.557 -18.681 -2.756 1.00 0.00 O ATOM 924 OD2 ASP A 66 10.372 -18.546 -2.556 1.00 0.00 O ATOM 0 H ASP A 66 12.098 -20.731 -0.476 1.00 0.00 H new ATOM 0 HA ASP A 66 12.217 -22.552 -2.802 1.00 0.00 H new ATOM 0 HB2 ASP A 66 11.470 -20.763 -4.248 1.00 0.00 H new ATOM 0 HB3 ASP A 66 10.270 -20.983 -2.991 1.00 0.00 H new ATOM 929 N ASP A 67 14.284 -21.309 -3.726 1.00 0.00 N ATOM 930 CA ASP A 67 15.646 -20.873 -4.014 1.00 0.00 C ATOM 931 C ASP A 67 15.748 -19.352 -3.979 1.00 0.00 C ATOM 932 O ASP A 67 16.534 -18.790 -3.217 1.00 0.00 O ATOM 933 CB ASP A 67 16.093 -21.395 -5.381 1.00 0.00 C ATOM 934 CG ASP A 67 15.094 -21.080 -6.476 1.00 0.00 C ATOM 935 OD1 ASP A 67 14.137 -21.863 -6.651 1.00 0.00 O ATOM 936 OD2 ASP A 67 15.269 -20.049 -7.159 1.00 0.00 O ATOM 0 H ASP A 67 13.845 -21.843 -4.476 1.00 0.00 H new ATOM 0 HA ASP A 67 16.302 -21.281 -3.245 1.00 0.00 H new ATOM 0 HB2 ASP A 67 17.058 -20.957 -5.636 1.00 0.00 H new ATOM 0 HB3 ASP A 67 16.238 -22.474 -5.325 1.00 0.00 H new ATOM 941 N GLY A 68 14.949 -18.690 -4.810 1.00 0.00 N ATOM 942 CA GLY A 68 14.966 -17.240 -4.859 1.00 0.00 C ATOM 943 C GLY A 68 13.630 -16.658 -5.276 1.00 0.00 C ATOM 944 O GLY A 68 13.319 -15.510 -4.958 1.00 0.00 O ATOM 0 H GLY A 68 14.290 -19.132 -5.450 1.00 0.00 H new ATOM 0 HA2 GLY A 68 15.239 -16.850 -3.878 1.00 0.00 H new ATOM 0 HA3 GLY A 68 15.736 -16.912 -5.558 1.00 0.00 H new TER 948 GLY A 68