USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 506 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 23 MET CE :methyl -126:sc= -0.0443 (180deg=-0.279) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.176 K(o=-0.18,f=-2!) USER MOD Single : A 34 CYS SG : rot -20:sc= -3.88! USER MOD Single : A 35 SER OG : rot 180:sc= -0.0165 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -0.016 X(o=-0.016,f=-0.22) USER MOD Single : A 49 SER OG : rot 34:sc= 0.256 USER MOD Single : A 54 THR OG1 : rot -122:sc= -1.24 USER MOD Single : A 61 SER OG : rot 180:sc= 0.0148 USER MOD Single : A 64 TYR OH : rot -130:sc= -1.53 USER MOD Single : A 68 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.202) USER MOD Single : A 71 HIS : no HE2:sc= -0.437 K(o=-0.44,f=-1.6!) USER MOD Single : A 73 SER OG : rot 180:sc= -0.0524 USER MOD Single : A 78 GLN : amide:sc= -0.301 X(o=-0.3,f=0) USER MOD Single : A 88 GLN : amide:sc= -1.75 K(o=-1.7,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 23 -5.541 -0.040 0.210 1.00 0.00 N ATOM 2 CA MET A 23 -4.339 0.012 1.024 1.00 0.00 C ATOM 3 C MET A 23 -3.129 0.434 0.188 1.00 0.00 C ATOM 4 O MET A 23 -2.018 -0.048 0.409 1.00 0.00 O ATOM 5 CB MET A 23 -4.079 -1.365 1.640 1.00 0.00 C ATOM 6 CG MET A 23 -3.529 -1.234 3.061 1.00 0.00 C ATOM 7 SD MET A 23 -4.853 -1.402 4.246 1.00 0.00 S ATOM 8 CE MET A 23 -5.114 -3.166 4.172 1.00 0.00 C ATOM 0 HA MET A 23 -4.488 0.750 1.812 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.004 -1.941 1.656 1.00 0.00 H new ATOM 0 HB3 MET A 23 -3.371 -1.916 1.021 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.772 -1.998 3.239 1.00 0.00 H new ATOM 0 HG3 MET A 23 -3.041 -0.267 3.183 1.00 0.00 H new ATOM 0 HE1 MET A 23 -6.164 -3.370 3.961 1.00 0.00 H new ATOM 0 HE2 MET A 23 -4.496 -3.592 3.382 1.00 0.00 H new ATOM 0 HE3 MET A 23 -4.842 -3.614 5.128 1.00 0.00 H new ATOM 18 N SER A 24 -3.384 1.328 -0.755 1.00 0.00 N ATOM 19 CA SER A 24 -2.330 1.821 -1.625 1.00 0.00 C ATOM 20 C SER A 24 -2.058 3.298 -1.335 1.00 0.00 C ATOM 21 O SER A 24 -2.991 4.085 -1.180 1.00 0.00 O ATOM 22 CB SER A 24 -2.697 1.628 -3.098 1.00 0.00 C ATOM 23 OG SER A 24 -2.105 0.454 -3.647 1.00 0.00 O ATOM 0 H SER A 24 -4.306 1.724 -0.936 1.00 0.00 H new ATOM 0 HA SER A 24 -1.426 1.247 -1.425 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.781 1.567 -3.196 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.373 2.498 -3.669 1.00 0.00 H new ATOM 0 HG SER A 24 -2.365 0.366 -4.588 1.00 0.00 H new ATOM 29 N ILE A 25 -0.777 3.630 -1.269 1.00 0.00 N ATOM 30 CA ILE A 25 -0.371 4.998 -1.000 1.00 0.00 C ATOM 31 C ILE A 25 -0.506 5.827 -2.279 1.00 0.00 C ATOM 32 O ILE A 25 -0.238 5.334 -3.373 1.00 0.00 O ATOM 33 CB ILE A 25 1.032 5.031 -0.391 1.00 0.00 C ATOM 34 CG1 ILE A 25 2.093 4.695 -1.440 1.00 0.00 C ATOM 35 CG2 ILE A 25 1.121 4.113 0.830 1.00 0.00 C ATOM 36 CD1 ILE A 25 2.597 5.961 -2.136 1.00 0.00 C ATOM 0 H ILE A 25 -0.006 2.974 -1.397 1.00 0.00 H new ATOM 0 HA ILE A 25 -1.027 5.450 -0.256 1.00 0.00 H new ATOM 0 HB ILE A 25 1.231 6.046 -0.046 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.928 4.180 -0.965 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.675 4.011 -2.179 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.128 4.155 1.244 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.405 4.440 1.584 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.893 3.089 0.533 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.350 5.693 -2.877 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.764 6.461 -2.630 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.036 6.632 -1.398 1.00 0.00 H new ATOM 48 N GLU A 26 -0.921 7.072 -2.098 1.00 0.00 N ATOM 49 CA GLU A 26 -1.094 7.974 -3.225 1.00 0.00 C ATOM 50 C GLU A 26 -0.103 9.136 -3.131 1.00 0.00 C ATOM 51 O GLU A 26 0.473 9.382 -2.073 1.00 0.00 O ATOM 52 CB GLU A 26 -2.534 8.486 -3.301 1.00 0.00 C ATOM 53 CG GLU A 26 -3.054 8.449 -4.739 1.00 0.00 C ATOM 54 CD GLU A 26 -2.882 7.056 -5.349 1.00 0.00 C ATOM 55 OE1 GLU A 26 -3.414 6.101 -4.742 1.00 0.00 O ATOM 56 OE2 GLU A 26 -2.223 6.977 -6.408 1.00 0.00 O ATOM 0 H GLU A 26 -1.142 7.478 -1.189 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.891 7.422 -4.143 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.174 7.877 -2.663 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.582 9.506 -2.919 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.107 8.730 -4.756 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.519 9.183 -5.342 1.00 0.00 H new ATOM 63 N ILE A 27 0.064 9.820 -4.254 1.00 0.00 N ATOM 64 CA ILE A 27 0.975 10.951 -4.312 1.00 0.00 C ATOM 65 C ILE A 27 0.267 12.137 -4.969 1.00 0.00 C ATOM 66 O ILE A 27 -0.616 11.952 -5.805 1.00 0.00 O ATOM 67 CB ILE A 27 2.280 10.552 -5.005 1.00 0.00 C ATOM 68 CG1 ILE A 27 3.423 11.484 -4.598 1.00 0.00 C ATOM 69 CG2 ILE A 27 2.099 10.496 -6.523 1.00 0.00 C ATOM 70 CD1 ILE A 27 3.848 11.230 -3.150 1.00 0.00 C ATOM 0 H ILE A 27 -0.416 9.613 -5.130 1.00 0.00 H new ATOM 0 HA ILE A 27 1.258 11.265 -3.307 1.00 0.00 H new ATOM 0 HB ILE A 27 2.550 9.549 -4.676 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.274 11.333 -5.262 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.109 12.522 -4.712 1.00 0.00 H new ATOM 0 HG21 ILE A 27 3.041 10.210 -6.991 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.333 9.762 -6.771 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.794 11.476 -6.889 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.662 11.905 -2.886 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.001 11.405 -2.486 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.184 10.198 -3.045 1.00 0.00 H new ATOM 82 N ASP A 28 0.682 13.330 -4.566 1.00 0.00 N ATOM 83 CA ASP A 28 0.098 14.546 -5.105 1.00 0.00 C ATOM 84 C ASP A 28 1.217 15.478 -5.576 1.00 0.00 C ATOM 85 O ASP A 28 1.721 16.289 -4.800 1.00 0.00 O ATOM 86 CB ASP A 28 -0.717 15.285 -4.042 1.00 0.00 C ATOM 87 CG ASP A 28 -2.198 15.469 -4.375 1.00 0.00 C ATOM 88 OD1 ASP A 28 -2.910 16.024 -3.510 1.00 0.00 O ATOM 89 OD2 ASP A 28 -2.586 15.051 -5.487 1.00 0.00 O ATOM 0 H ASP A 28 1.415 13.480 -3.873 1.00 0.00 H new ATOM 0 HA ASP A 28 -0.556 14.268 -5.931 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.637 14.741 -3.101 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -0.271 16.267 -3.882 1.00 0.00 H new ATOM 94 N SER A 29 1.572 15.331 -6.844 1.00 0.00 N ATOM 95 CA SER A 29 2.621 16.150 -7.426 1.00 0.00 C ATOM 96 C SER A 29 2.113 17.577 -7.642 1.00 0.00 C ATOM 97 O SER A 29 2.701 18.532 -7.137 1.00 0.00 O ATOM 98 CB SER A 29 3.113 15.556 -8.748 1.00 0.00 C ATOM 99 OG SER A 29 4.533 15.443 -8.787 1.00 0.00 O ATOM 0 H SER A 29 1.152 14.657 -7.484 1.00 0.00 H new ATOM 0 HA SER A 29 3.462 16.172 -6.733 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.667 14.572 -8.891 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.776 16.182 -9.574 1.00 0.00 H new ATOM 0 HG SER A 29 4.807 15.058 -9.646 1.00 0.00 H new ATOM 105 N GLU A 30 1.027 17.676 -8.394 1.00 0.00 N ATOM 106 CA GLU A 30 0.433 18.971 -8.683 1.00 0.00 C ATOM 107 C GLU A 30 0.237 19.765 -7.390 1.00 0.00 C ATOM 108 O GLU A 30 0.650 20.920 -7.298 1.00 0.00 O ATOM 109 CB GLU A 30 -0.890 18.812 -9.435 1.00 0.00 C ATOM 110 CG GLU A 30 -1.170 20.030 -10.316 1.00 0.00 C ATOM 111 CD GLU A 30 -0.534 19.865 -11.698 1.00 0.00 C ATOM 112 OE1 GLU A 30 0.598 20.367 -11.866 1.00 0.00 O ATOM 113 OE2 GLU A 30 -1.195 19.240 -12.556 1.00 0.00 O ATOM 0 H GLU A 30 0.543 16.881 -8.812 1.00 0.00 H new ATOM 0 HA GLU A 30 1.115 19.526 -9.328 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.856 17.913 -10.051 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -1.704 18.680 -8.722 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.246 20.168 -10.421 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.779 20.928 -9.837 1.00 0.00 H new ATOM 120 N GLN A 31 -0.394 19.115 -6.423 1.00 0.00 N ATOM 121 CA GLN A 31 -0.650 19.746 -5.140 1.00 0.00 C ATOM 122 C GLN A 31 0.617 19.738 -4.282 1.00 0.00 C ATOM 123 O GLN A 31 0.788 20.592 -3.414 1.00 0.00 O ATOM 124 CB GLN A 31 -1.808 19.060 -4.413 1.00 0.00 C ATOM 125 CG GLN A 31 -3.156 19.580 -4.916 1.00 0.00 C ATOM 126 CD GLN A 31 -3.803 20.511 -3.889 1.00 0.00 C ATOM 127 OE1 GLN A 31 -3.177 20.968 -2.946 1.00 0.00 O ATOM 128 NE2 GLN A 31 -5.087 20.767 -4.123 1.00 0.00 N ATOM 0 H GLN A 31 -0.736 18.157 -6.503 1.00 0.00 H new ATOM 0 HA GLN A 31 -0.938 20.782 -5.318 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.750 17.982 -4.565 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.724 19.235 -3.341 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -3.016 20.112 -5.857 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.820 18.740 -5.120 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -5.551 20.352 -4.931 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -5.608 21.379 -3.495 1.00 0.00 H new ATOM 137 N GLY A 32 1.472 18.764 -4.556 1.00 0.00 N ATOM 138 CA GLY A 32 2.719 18.634 -3.820 1.00 0.00 C ATOM 139 C GLY A 32 2.467 18.112 -2.404 1.00 0.00 C ATOM 140 O GLY A 32 2.811 18.772 -1.425 1.00 0.00 O ATOM 0 H GLY A 32 1.326 18.057 -5.277 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.388 17.955 -4.348 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.219 19.601 -3.771 1.00 0.00 H new ATOM 144 N VAL A 33 1.870 16.931 -2.340 1.00 0.00 N ATOM 145 CA VAL A 33 1.568 16.313 -1.060 1.00 0.00 C ATOM 146 C VAL A 33 1.403 14.804 -1.254 1.00 0.00 C ATOM 147 O VAL A 33 1.405 14.315 -2.383 1.00 0.00 O ATOM 148 CB VAL A 33 0.338 16.974 -0.437 1.00 0.00 C ATOM 149 CG1 VAL A 33 -0.787 15.957 -0.233 1.00 0.00 C ATOM 150 CG2 VAL A 33 0.695 17.667 0.880 1.00 0.00 C ATOM 0 H VAL A 33 1.587 16.385 -3.154 1.00 0.00 H new ATOM 0 HA VAL A 33 2.390 16.463 -0.360 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.020 17.735 -1.130 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.650 16.453 0.211 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.070 15.529 -1.195 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.444 15.163 0.430 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.198 18.129 1.302 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.090 16.933 1.582 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.447 18.434 0.695 1.00 0.00 H new ATOM 160 N CYS A 34 1.263 14.108 -0.135 1.00 0.00 N ATOM 161 CA CYS A 34 1.097 12.665 -0.168 1.00 0.00 C ATOM 162 C CYS A 34 -0.188 12.312 0.584 1.00 0.00 C ATOM 163 O CYS A 34 -0.489 12.907 1.618 1.00 0.00 O ATOM 164 CB CYS A 34 2.315 11.942 0.412 1.00 0.00 C ATOM 165 SG CYS A 34 2.979 12.879 1.837 1.00 0.00 S ATOM 0 H CYS A 34 1.261 14.517 0.800 1.00 0.00 H new ATOM 0 HA CYS A 34 1.016 12.329 -1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.036 10.936 0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.084 11.835 -0.354 1.00 0.00 H new ATOM 0 HG CYS A 34 2.562 14.109 1.780 1.00 0.00 H new ATOM 171 N SER A 35 -0.910 11.346 0.036 1.00 0.00 N ATOM 172 CA SER A 35 -2.156 10.907 0.643 1.00 0.00 C ATOM 173 C SER A 35 -2.353 9.408 0.407 1.00 0.00 C ATOM 174 O SER A 35 -2.333 8.948 -0.734 1.00 0.00 O ATOM 175 CB SER A 35 -3.345 11.693 0.088 1.00 0.00 C ATOM 176 OG SER A 35 -3.118 13.099 0.120 1.00 0.00 O ATOM 0 H SER A 35 -0.657 10.855 -0.821 1.00 0.00 H new ATOM 0 HA SER A 35 -2.100 11.095 1.715 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.539 11.380 -0.938 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.238 11.457 0.667 1.00 0.00 H new ATOM 0 HG SER A 35 -3.900 13.565 -0.244 1.00 0.00 H new ATOM 182 N VAL A 36 -2.538 8.689 1.504 1.00 0.00 N ATOM 183 CA VAL A 36 -2.739 7.251 1.431 1.00 0.00 C ATOM 184 C VAL A 36 -4.238 6.947 1.471 1.00 0.00 C ATOM 185 O VAL A 36 -5.010 7.693 2.072 1.00 0.00 O ATOM 186 CB VAL A 36 -1.957 6.556 2.547 1.00 0.00 C ATOM 187 CG1 VAL A 36 -2.375 5.090 2.678 1.00 0.00 C ATOM 188 CG2 VAL A 36 -0.449 6.679 2.319 1.00 0.00 C ATOM 0 H VAL A 36 -2.553 9.075 2.448 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.353 6.859 0.490 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.195 7.057 3.485 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.804 4.619 3.478 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.439 5.034 2.910 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -2.180 4.571 1.740 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.083 6.176 3.127 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.186 6.216 1.368 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.169 7.732 2.300 1.00 0.00 H new ATOM 198 N GLU A 37 -4.604 5.851 0.824 1.00 0.00 N ATOM 199 CA GLU A 37 -5.997 5.439 0.779 1.00 0.00 C ATOM 200 C GLU A 37 -6.223 4.231 1.691 1.00 0.00 C ATOM 201 O GLU A 37 -5.413 3.306 1.714 1.00 0.00 O ATOM 202 CB GLU A 37 -6.432 5.132 -0.655 1.00 0.00 C ATOM 203 CG GLU A 37 -5.993 3.727 -1.072 1.00 0.00 C ATOM 204 CD GLU A 37 -5.739 3.657 -2.580 1.00 0.00 C ATOM 205 OE1 GLU A 37 -4.922 4.474 -3.056 1.00 0.00 O ATOM 206 OE2 GLU A 37 -6.368 2.787 -3.221 1.00 0.00 O ATOM 0 H GLU A 37 -3.961 5.235 0.327 1.00 0.00 H new ATOM 0 HA GLU A 37 -6.611 6.263 1.141 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -7.516 5.217 -0.736 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.002 5.868 -1.335 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.086 3.451 -0.534 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.761 3.005 -0.795 1.00 0.00 H new ATOM 213 N ILE A 38 -7.328 4.280 2.421 1.00 0.00 N ATOM 214 CA ILE A 38 -7.671 3.201 3.332 1.00 0.00 C ATOM 215 C ILE A 38 -9.193 3.118 3.468 1.00 0.00 C ATOM 216 O ILE A 38 -9.783 3.802 4.303 1.00 0.00 O ATOM 217 CB ILE A 38 -6.943 3.375 4.666 1.00 0.00 C ATOM 218 CG1 ILE A 38 -5.583 4.046 4.465 1.00 0.00 C ATOM 219 CG2 ILE A 38 -6.821 2.040 5.402 1.00 0.00 C ATOM 220 CD1 ILE A 38 -4.910 4.334 5.809 1.00 0.00 C ATOM 0 H ILE A 38 -7.997 5.050 2.400 1.00 0.00 H new ATOM 0 HA ILE A 38 -7.334 2.244 2.933 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.538 4.036 5.296 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -4.941 3.402 3.863 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -5.711 4.976 3.911 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -6.300 2.192 6.347 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.816 1.640 5.597 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -6.260 1.336 4.787 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.945 4.811 5.638 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -5.543 4.997 6.398 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.762 3.399 6.349 1.00 0.00 H new ATOM 232 N GLU A 39 -9.785 2.275 2.634 1.00 0.00 N ATOM 233 CA GLU A 39 -11.226 2.094 2.651 1.00 0.00 C ATOM 234 C GLU A 39 -11.929 3.447 2.781 1.00 0.00 C ATOM 235 O GLU A 39 -12.840 3.602 3.594 1.00 0.00 O ATOM 236 CB GLU A 39 -11.647 1.147 3.776 1.00 0.00 C ATOM 237 CG GLU A 39 -11.117 1.631 5.127 1.00 0.00 C ATOM 238 CD GLU A 39 -11.666 0.775 6.270 1.00 0.00 C ATOM 239 OE1 GLU A 39 -10.830 0.191 6.994 1.00 0.00 O ATOM 240 OE2 GLU A 39 -12.908 0.723 6.394 1.00 0.00 O ATOM 0 H GLU A 39 -9.292 1.710 1.942 1.00 0.00 H new ATOM 0 HA GLU A 39 -11.527 1.639 1.707 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.734 1.079 3.811 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -11.271 0.144 3.572 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -10.028 1.592 5.129 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -11.399 2.673 5.280 1.00 0.00 H new ATOM 247 N GLY A 40 -11.480 4.392 1.968 1.00 0.00 N ATOM 248 CA GLY A 40 -12.055 5.726 1.982 1.00 0.00 C ATOM 249 C GLY A 40 -11.277 6.649 2.922 1.00 0.00 C ATOM 250 O GLY A 40 -11.863 7.297 3.787 1.00 0.00 O ATOM 0 H GLY A 40 -10.725 4.260 1.295 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.049 6.139 0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -13.097 5.673 2.298 1.00 0.00 H new ATOM 254 N SER A 41 -9.967 6.678 2.720 1.00 0.00 N ATOM 255 CA SER A 41 -9.102 7.511 3.539 1.00 0.00 C ATOM 256 C SER A 41 -8.611 8.711 2.727 1.00 0.00 C ATOM 257 O SER A 41 -7.859 8.550 1.767 1.00 0.00 O ATOM 258 CB SER A 41 -7.914 6.710 4.075 1.00 0.00 C ATOM 259 OG SER A 41 -7.295 7.352 5.186 1.00 0.00 O ATOM 0 H SER A 41 -9.484 6.138 2.002 1.00 0.00 H new ATOM 0 HA SER A 41 -9.678 7.869 4.392 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.251 5.717 4.372 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.181 6.574 3.280 1.00 0.00 H new ATOM 0 HG SER A 41 -6.542 6.809 5.500 1.00 0.00 H new ATOM 265 N ARG A 42 -9.056 9.888 3.143 1.00 0.00 N ATOM 266 CA ARG A 42 -8.670 11.115 2.467 1.00 0.00 C ATOM 267 C ARG A 42 -7.549 11.816 3.237 1.00 0.00 C ATOM 268 O ARG A 42 -7.639 13.009 3.522 1.00 0.00 O ATOM 269 CB ARG A 42 -9.860 12.067 2.333 1.00 0.00 C ATOM 270 CG ARG A 42 -9.850 12.771 0.975 1.00 0.00 C ATOM 271 CD ARG A 42 -11.116 13.608 0.781 1.00 0.00 C ATOM 272 NE ARG A 42 -11.261 13.984 -0.643 1.00 0.00 N ATOM 273 CZ ARG A 42 -10.625 15.014 -1.217 1.00 0.00 C ATOM 274 NH1 ARG A 42 -9.796 15.778 -0.492 1.00 0.00 N ATOM 275 NH2 ARG A 42 -10.817 15.281 -2.516 1.00 0.00 N ATOM 0 H ARG A 42 -9.680 10.018 3.939 1.00 0.00 H new ATOM 0 HA ARG A 42 -8.318 10.848 1.470 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -10.790 11.511 2.451 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -9.828 12.809 3.131 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -8.971 13.412 0.900 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -9.774 12.031 0.178 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -11.989 13.043 1.107 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -11.068 14.504 1.399 1.00 0.00 H new ATOM 0 HE ARG A 42 -11.884 13.424 -1.224 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -9.649 15.575 0.497 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -9.312 16.562 -0.929 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -11.448 14.700 -3.068 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -10.333 16.065 -2.952 1.00 0.00 H new ATOM 289 N HIS A 43 -6.519 11.044 3.553 1.00 0.00 N ATOM 290 CA HIS A 43 -5.382 11.576 4.284 1.00 0.00 C ATOM 291 C HIS A 43 -4.752 12.723 3.491 1.00 0.00 C ATOM 292 O HIS A 43 -5.232 13.074 2.414 1.00 0.00 O ATOM 293 CB HIS A 43 -4.383 10.467 4.617 1.00 0.00 C ATOM 294 CG HIS A 43 -4.118 10.302 6.094 1.00 0.00 C ATOM 295 ND1 HIS A 43 -5.131 10.144 7.025 1.00 0.00 N ATOM 296 CD2 HIS A 43 -2.946 10.271 6.792 1.00 0.00 C ATOM 297 CE1 HIS A 43 -4.581 10.026 8.225 1.00 0.00 C ATOM 298 NE2 HIS A 43 -3.228 10.105 8.078 1.00 0.00 N ATOM 0 H HIS A 43 -6.449 10.054 3.316 1.00 0.00 H new ATOM 0 HA HIS A 43 -5.717 11.982 5.238 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -4.756 9.524 4.218 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -3.441 10.677 4.111 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -1.957 10.366 6.369 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -5.112 9.891 9.156 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -2.544 10.046 8.833 1.00 0.00 H new ATOM 306 N ARG A 44 -3.687 13.274 4.053 1.00 0.00 N ATOM 307 CA ARG A 44 -2.987 14.374 3.412 1.00 0.00 C ATOM 308 C ARG A 44 -1.797 14.816 4.267 1.00 0.00 C ATOM 309 O ARG A 44 -1.957 15.124 5.447 1.00 0.00 O ATOM 310 CB ARG A 44 -3.919 15.567 3.191 1.00 0.00 C ATOM 311 CG ARG A 44 -3.444 16.423 2.016 1.00 0.00 C ATOM 312 CD ARG A 44 -4.238 17.728 1.932 1.00 0.00 C ATOM 313 NE ARG A 44 -3.318 18.869 1.730 1.00 0.00 N ATOM 314 CZ ARG A 44 -3.717 20.140 1.583 1.00 0.00 C ATOM 315 NH1 ARG A 44 -5.022 20.440 1.615 1.00 0.00 N ATOM 316 NH2 ARG A 44 -2.811 21.111 1.404 1.00 0.00 N ATOM 0 H ARG A 44 -3.291 12.979 4.946 1.00 0.00 H new ATOM 0 HA ARG A 44 -2.632 14.021 2.444 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.932 15.212 3.001 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.959 16.174 4.095 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.383 16.645 2.129 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -3.555 15.865 1.086 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.952 17.676 1.110 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.814 17.872 2.846 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.317 18.676 1.701 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.712 19.701 1.751 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.326 21.407 1.503 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.817 20.883 1.380 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.115 22.078 1.292 1.00 0.00 H new ATOM 330 N ALA A 45 -0.631 14.833 3.638 1.00 0.00 N ATOM 331 CA ALA A 45 0.585 15.233 4.326 1.00 0.00 C ATOM 332 C ALA A 45 1.653 15.597 3.294 1.00 0.00 C ATOM 333 O ALA A 45 1.532 15.250 2.120 1.00 0.00 O ATOM 334 CB ALA A 45 1.036 14.108 5.260 1.00 0.00 C ATOM 0 H ALA A 45 -0.502 14.576 2.659 1.00 0.00 H new ATOM 0 HA ALA A 45 0.406 16.115 4.940 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.948 14.407 5.776 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.254 13.907 5.992 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.228 13.207 4.678 1.00 0.00 H new ATOM 340 N PRO A 46 2.703 16.312 3.781 1.00 0.00 N ATOM 341 CA PRO A 46 3.793 16.727 2.914 1.00 0.00 C ATOM 342 C PRO A 46 4.707 15.547 2.579 1.00 0.00 C ATOM 343 O PRO A 46 4.952 14.687 3.423 1.00 0.00 O ATOM 344 CB PRO A 46 4.505 17.831 3.679 1.00 0.00 C ATOM 345 CG PRO A 46 4.078 17.675 5.130 1.00 0.00 C ATOM 346 CD PRO A 46 2.880 16.741 5.165 1.00 0.00 C ATOM 0 HA PRO A 46 3.446 17.090 1.947 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.587 17.741 3.578 1.00 0.00 H new ATOM 0 HB3 PRO A 46 4.230 18.813 3.294 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.895 17.270 5.727 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.820 18.644 5.558 1.00 0.00 H new ATOM 0 HD2 PRO A 46 3.060 15.891 5.823 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.992 17.250 5.538 1.00 0.00 H new ATOM 354 N VAL A 47 5.186 15.544 1.344 1.00 0.00 N ATOM 355 CA VAL A 47 6.068 14.483 0.886 1.00 0.00 C ATOM 356 C VAL A 47 7.428 14.624 1.573 1.00 0.00 C ATOM 357 O VAL A 47 8.137 13.637 1.762 1.00 0.00 O ATOM 358 CB VAL A 47 6.165 14.506 -0.641 1.00 0.00 C ATOM 359 CG1 VAL A 47 7.462 13.849 -1.118 1.00 0.00 C ATOM 360 CG2 VAL A 47 4.945 13.837 -1.277 1.00 0.00 C ATOM 0 H VAL A 47 4.980 16.259 0.646 1.00 0.00 H new ATOM 0 HA VAL A 47 5.665 13.507 1.159 1.00 0.00 H new ATOM 0 HB VAL A 47 6.181 15.548 -0.961 1.00 0.00 H new ATOM 0 HG11 VAL A 47 7.506 13.879 -2.207 1.00 0.00 H new ATOM 0 HG12 VAL A 47 8.316 14.387 -0.706 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.490 12.812 -0.782 1.00 0.00 H new ATOM 0 HG21 VAL A 47 5.038 13.867 -2.363 1.00 0.00 H new ATOM 0 HG22 VAL A 47 4.885 12.800 -0.946 1.00 0.00 H new ATOM 0 HG23 VAL A 47 4.041 14.367 -0.976 1.00 0.00 H new ATOM 370 N ASP A 48 7.750 15.859 1.928 1.00 0.00 N ATOM 371 CA ASP A 48 9.012 16.142 2.590 1.00 0.00 C ATOM 372 C ASP A 48 8.948 15.645 4.036 1.00 0.00 C ATOM 373 O ASP A 48 9.939 15.706 4.762 1.00 0.00 O ATOM 374 CB ASP A 48 9.294 17.646 2.620 1.00 0.00 C ATOM 375 CG ASP A 48 8.288 18.477 3.419 1.00 0.00 C ATOM 376 OD1 ASP A 48 7.859 17.979 4.483 1.00 0.00 O ATOM 377 OD2 ASP A 48 7.970 19.590 2.948 1.00 0.00 O ATOM 0 H ASP A 48 7.159 16.675 1.770 1.00 0.00 H new ATOM 0 HA ASP A 48 9.803 15.637 2.036 1.00 0.00 H new ATOM 0 HB2 ASP A 48 10.288 17.806 3.038 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.316 18.017 1.595 1.00 0.00 H new ATOM 382 N SER A 49 7.771 15.164 4.410 1.00 0.00 N ATOM 383 CA SER A 49 7.564 14.656 5.756 1.00 0.00 C ATOM 384 C SER A 49 7.211 13.169 5.705 1.00 0.00 C ATOM 385 O SER A 49 6.431 12.684 6.525 1.00 0.00 O ATOM 386 CB SER A 49 6.465 15.439 6.477 1.00 0.00 C ATOM 387 OG SER A 49 6.824 16.804 6.676 1.00 0.00 O ATOM 0 H SER A 49 6.951 15.115 3.805 1.00 0.00 H new ATOM 0 HA SER A 49 8.490 14.784 6.316 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.543 15.387 5.897 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.261 14.973 7.441 1.00 0.00 H new ATOM 0 HG SER A 49 7.363 17.114 5.919 1.00 0.00 H new ATOM 393 N LEU A 50 7.801 12.485 4.736 1.00 0.00 N ATOM 394 CA LEU A 50 7.558 11.063 4.568 1.00 0.00 C ATOM 395 C LEU A 50 8.737 10.277 5.146 1.00 0.00 C ATOM 396 O LEU A 50 9.757 10.859 5.510 1.00 0.00 O ATOM 397 CB LEU A 50 7.262 10.739 3.102 1.00 0.00 C ATOM 398 CG LEU A 50 5.896 11.187 2.579 1.00 0.00 C ATOM 399 CD1 LEU A 50 5.843 11.112 1.051 1.00 0.00 C ATOM 400 CD2 LEU A 50 4.769 10.385 3.231 1.00 0.00 C ATOM 0 H LEU A 50 8.447 12.890 4.059 1.00 0.00 H new ATOM 0 HA LEU A 50 6.670 10.760 5.122 1.00 0.00 H new ATOM 0 HB2 LEU A 50 8.034 11.200 2.486 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.346 9.661 2.965 1.00 0.00 H new ATOM 0 HG LEU A 50 5.750 12.231 2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 50 4.861 11.436 0.705 1.00 0.00 H new ATOM 0 HD12 LEU A 50 6.609 11.761 0.628 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.020 10.085 0.731 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.809 10.724 2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.899 9.326 3.006 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.795 10.533 4.311 1.00 0.00 H new ATOM 412 N ARG A 51 8.557 8.966 5.212 1.00 0.00 N ATOM 413 CA ARG A 51 9.593 8.094 5.739 1.00 0.00 C ATOM 414 C ARG A 51 9.346 6.650 5.298 1.00 0.00 C ATOM 415 O ARG A 51 8.244 6.127 5.461 1.00 0.00 O ATOM 416 CB ARG A 51 9.637 8.153 7.267 1.00 0.00 C ATOM 417 CG ARG A 51 10.721 9.121 7.747 1.00 0.00 C ATOM 418 CD ARG A 51 11.903 8.363 8.354 1.00 0.00 C ATOM 419 NE ARG A 51 11.951 8.587 9.816 1.00 0.00 N ATOM 420 CZ ARG A 51 12.950 8.173 10.607 1.00 0.00 C ATOM 421 NH1 ARG A 51 13.990 7.511 10.082 1.00 0.00 N ATOM 422 NH2 ARG A 51 12.909 8.421 11.923 1.00 0.00 N ATOM 0 H ARG A 51 7.709 8.487 4.909 1.00 0.00 H new ATOM 0 HA ARG A 51 10.549 8.439 5.346 1.00 0.00 H new ATOM 0 HB2 ARG A 51 8.667 8.469 7.650 1.00 0.00 H new ATOM 0 HB3 ARG A 51 9.830 7.158 7.668 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.066 9.730 6.911 1.00 0.00 H new ATOM 0 HG3 ARG A 51 10.303 9.803 8.487 1.00 0.00 H new ATOM 0 HD2 ARG A 51 11.809 7.298 8.144 1.00 0.00 H new ATOM 0 HD3 ARG A 51 12.834 8.697 7.896 1.00 0.00 H new ATOM 0 HE ARG A 51 11.175 9.088 10.249 1.00 0.00 H new ATOM 0 HH11 ARG A 51 14.021 7.322 9.080 1.00 0.00 H new ATOM 0 HH12 ARG A 51 14.751 7.196 10.684 1.00 0.00 H new ATOM 0 HH21 ARG A 51 12.117 8.925 12.323 1.00 0.00 H new ATOM 0 HH22 ARG A 51 13.669 8.106 12.525 1.00 0.00 H new ATOM 436 N ILE A 52 10.390 6.046 4.749 1.00 0.00 N ATOM 437 CA ILE A 52 10.300 4.672 4.284 1.00 0.00 C ATOM 438 C ILE A 52 11.104 3.768 5.220 1.00 0.00 C ATOM 439 O ILE A 52 12.180 4.146 5.682 1.00 0.00 O ATOM 440 CB ILE A 52 10.726 4.574 2.818 1.00 0.00 C ATOM 441 CG1 ILE A 52 9.807 5.407 1.923 1.00 0.00 C ATOM 442 CG2 ILE A 52 10.799 3.115 2.364 1.00 0.00 C ATOM 443 CD1 ILE A 52 9.753 4.832 0.506 1.00 0.00 C ATOM 0 H ILE A 52 11.302 6.483 4.616 1.00 0.00 H new ATOM 0 HA ILE A 52 9.267 4.326 4.316 1.00 0.00 H new ATOM 0 HB ILE A 52 11.729 4.990 2.726 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.804 5.431 2.348 1.00 0.00 H new ATOM 0 HG13 ILE A 52 10.163 6.437 1.888 1.00 0.00 H new ATOM 0 HG21 ILE A 52 11.104 3.074 1.318 1.00 0.00 H new ATOM 0 HG22 ILE A 52 11.526 2.580 2.975 1.00 0.00 H new ATOM 0 HG23 ILE A 52 9.819 2.650 2.475 1.00 0.00 H new ATOM 0 HD11 ILE A 52 9.093 5.443 -0.110 1.00 0.00 H new ATOM 0 HD12 ILE A 52 10.754 4.832 0.075 1.00 0.00 H new ATOM 0 HD13 ILE A 52 9.374 3.811 0.542 1.00 0.00 H new ATOM 455 N GLY A 53 10.552 2.590 5.472 1.00 0.00 N ATOM 456 CA GLY A 53 11.204 1.629 6.345 1.00 0.00 C ATOM 457 C GLY A 53 10.958 0.197 5.865 1.00 0.00 C ATOM 458 O GLY A 53 10.268 -0.018 4.869 1.00 0.00 O ATOM 0 H GLY A 53 9.660 2.279 5.087 1.00 0.00 H new ATOM 0 HA2 GLY A 53 12.275 1.827 6.374 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.830 1.745 7.362 1.00 0.00 H new ATOM 462 N THR A 54 11.536 -0.745 6.595 1.00 0.00 N ATOM 463 CA THR A 54 11.388 -2.151 6.256 1.00 0.00 C ATOM 464 C THR A 54 10.994 -2.959 7.494 1.00 0.00 C ATOM 465 O THR A 54 11.567 -2.778 8.567 1.00 0.00 O ATOM 466 CB THR A 54 12.694 -2.622 5.614 1.00 0.00 C ATOM 467 OG1 THR A 54 12.900 -1.711 4.537 1.00 0.00 O ATOM 468 CG2 THR A 54 12.551 -3.982 4.928 1.00 0.00 C ATOM 0 H THR A 54 12.108 -0.563 7.420 1.00 0.00 H new ATOM 0 HA THR A 54 10.582 -2.302 5.537 1.00 0.00 H new ATOM 0 HB THR A 54 13.473 -2.678 6.375 1.00 0.00 H new ATOM 0 HG1 THR A 54 12.957 -2.208 3.694 1.00 0.00 H new ATOM 0 HG21 THR A 54 13.506 -4.270 4.489 1.00 0.00 H new ATOM 0 HG22 THR A 54 12.249 -4.729 5.661 1.00 0.00 H new ATOM 0 HG23 THR A 54 11.796 -3.917 4.144 1.00 0.00 H new ATOM 476 N ASP A 55 10.017 -3.834 7.304 1.00 0.00 N ATOM 477 CA ASP A 55 9.539 -4.671 8.391 1.00 0.00 C ATOM 478 C ASP A 55 10.218 -6.040 8.311 1.00 0.00 C ATOM 479 O ASP A 55 9.825 -6.885 7.509 1.00 0.00 O ATOM 480 CB ASP A 55 8.027 -4.886 8.297 1.00 0.00 C ATOM 481 CG ASP A 55 7.278 -4.795 9.628 1.00 0.00 C ATOM 482 OD1 ASP A 55 6.038 -4.951 9.592 1.00 0.00 O ATOM 483 OD2 ASP A 55 7.961 -4.573 10.651 1.00 0.00 O ATOM 0 H ASP A 55 9.543 -3.981 6.413 1.00 0.00 H new ATOM 0 HA ASP A 55 9.774 -4.171 9.330 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.612 -4.147 7.612 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.841 -5.866 7.859 1.00 0.00 H new ATOM 488 N ALA A 56 11.224 -6.216 9.155 1.00 0.00 N ATOM 489 CA ALA A 56 11.961 -7.468 9.190 1.00 0.00 C ATOM 490 C ALA A 56 11.023 -8.594 9.630 1.00 0.00 C ATOM 491 O ALA A 56 11.360 -9.771 9.506 1.00 0.00 O ATOM 492 CB ALA A 56 13.172 -7.322 10.114 1.00 0.00 C ATOM 0 H ALA A 56 11.546 -5.513 9.820 1.00 0.00 H new ATOM 0 HA ALA A 56 12.337 -7.721 8.199 1.00 0.00 H new ATOM 0 HB1 ALA A 56 13.725 -8.261 10.140 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.821 -6.529 9.741 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.834 -7.071 11.120 1.00 0.00 H new ATOM 498 N GLU A 57 9.865 -8.194 10.134 1.00 0.00 N ATOM 499 CA GLU A 57 8.877 -9.155 10.593 1.00 0.00 C ATOM 500 C GLU A 57 8.435 -10.054 9.438 1.00 0.00 C ATOM 501 O GLU A 57 8.245 -11.256 9.620 1.00 0.00 O ATOM 502 CB GLU A 57 7.678 -8.447 11.227 1.00 0.00 C ATOM 503 CG GLU A 57 7.343 -9.051 12.593 1.00 0.00 C ATOM 504 CD GLU A 57 6.465 -10.295 12.442 1.00 0.00 C ATOM 505 OE1 GLU A 57 5.253 -10.171 12.720 1.00 0.00 O ATOM 506 OE2 GLU A 57 7.026 -11.342 12.051 1.00 0.00 O ATOM 0 H GLU A 57 9.589 -7.217 10.235 1.00 0.00 H new ATOM 0 HA GLU A 57 9.335 -9.780 11.359 1.00 0.00 H new ATOM 0 HB2 GLU A 57 7.896 -7.385 11.339 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.814 -8.528 10.568 1.00 0.00 H new ATOM 0 HG2 GLU A 57 8.264 -9.312 13.115 1.00 0.00 H new ATOM 0 HG3 GLU A 57 6.829 -8.311 13.206 1.00 0.00 H new ATOM 513 N ALA A 58 8.283 -9.438 8.275 1.00 0.00 N ATOM 514 CA ALA A 58 7.867 -10.169 7.090 1.00 0.00 C ATOM 515 C ALA A 58 8.769 -9.784 5.915 1.00 0.00 C ATOM 516 O ALA A 58 8.494 -10.145 4.772 1.00 0.00 O ATOM 517 CB ALA A 58 6.390 -9.885 6.808 1.00 0.00 C ATOM 0 H ALA A 58 8.440 -8.441 8.128 1.00 0.00 H new ATOM 0 HA ALA A 58 7.969 -11.243 7.246 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.077 -10.433 5.919 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.789 -10.203 7.660 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.250 -8.817 6.643 1.00 0.00 H new ATOM 523 N ARG A 59 9.828 -9.055 6.238 1.00 0.00 N ATOM 524 CA ARG A 59 10.772 -8.618 5.224 1.00 0.00 C ATOM 525 C ARG A 59 10.042 -7.868 4.108 1.00 0.00 C ATOM 526 O ARG A 59 10.201 -8.190 2.931 1.00 0.00 O ATOM 527 CB ARG A 59 11.525 -9.806 4.623 1.00 0.00 C ATOM 528 CG ARG A 59 12.754 -9.338 3.841 1.00 0.00 C ATOM 529 CD ARG A 59 12.858 -10.062 2.497 1.00 0.00 C ATOM 530 NE ARG A 59 13.732 -9.300 1.577 1.00 0.00 N ATOM 531 CZ ARG A 59 14.023 -9.684 0.327 1.00 0.00 C ATOM 532 NH1 ARG A 59 13.512 -10.823 -0.160 1.00 0.00 N ATOM 533 NH2 ARG A 59 14.825 -8.929 -0.436 1.00 0.00 N ATOM 0 H ARG A 59 10.053 -8.756 7.187 1.00 0.00 H new ATOM 0 HA ARG A 59 11.490 -7.953 5.704 1.00 0.00 H new ATOM 0 HB2 ARG A 59 11.832 -10.486 5.418 1.00 0.00 H new ATOM 0 HB3 ARG A 59 10.862 -10.366 3.964 1.00 0.00 H new ATOM 0 HG2 ARG A 59 12.696 -8.262 3.675 1.00 0.00 H new ATOM 0 HG3 ARG A 59 13.654 -9.522 4.428 1.00 0.00 H new ATOM 0 HD2 ARG A 59 13.259 -11.065 2.645 1.00 0.00 H new ATOM 0 HD3 ARG A 59 11.867 -10.176 2.059 1.00 0.00 H new ATOM 0 HE ARG A 59 14.138 -8.428 1.916 1.00 0.00 H new ATOM 0 HH11 ARG A 59 12.901 -11.398 0.421 1.00 0.00 H new ATOM 0 HH12 ARG A 59 13.734 -11.115 -1.112 1.00 0.00 H new ATOM 0 HH21 ARG A 59 15.214 -8.062 -0.065 1.00 0.00 H new ATOM 0 HH22 ARG A 59 15.047 -9.221 -1.388 1.00 0.00 H new ATOM 547 N LEU A 60 9.258 -6.881 4.516 1.00 0.00 N ATOM 548 CA LEU A 60 8.503 -6.083 3.565 1.00 0.00 C ATOM 549 C LEU A 60 8.735 -4.598 3.855 1.00 0.00 C ATOM 550 O LEU A 60 9.160 -4.235 4.950 1.00 0.00 O ATOM 551 CB LEU A 60 7.028 -6.489 3.576 1.00 0.00 C ATOM 552 CG LEU A 60 6.723 -7.922 3.137 1.00 0.00 C ATOM 553 CD1 LEU A 60 5.241 -8.251 3.327 1.00 0.00 C ATOM 554 CD2 LEU A 60 7.185 -8.165 1.699 1.00 0.00 C ATOM 0 H LEU A 60 9.129 -6.616 5.492 1.00 0.00 H new ATOM 0 HA LEU A 60 8.853 -6.269 2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 60 6.641 -6.349 4.585 1.00 0.00 H new ATOM 0 HB3 LEU A 60 6.479 -5.807 2.927 1.00 0.00 H new ATOM 0 HG LEU A 60 7.287 -8.602 3.775 1.00 0.00 H new ATOM 0 HD11 LEU A 60 5.052 -9.276 3.007 1.00 0.00 H new ATOM 0 HD12 LEU A 60 4.977 -8.145 4.379 1.00 0.00 H new ATOM 0 HD13 LEU A 60 4.637 -7.567 2.730 1.00 0.00 H new ATOM 0 HD21 LEU A 60 6.956 -9.191 1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 60 6.668 -7.477 1.030 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.260 -8.000 1.629 1.00 0.00 H new ATOM 566 N SER A 61 8.444 -3.780 2.853 1.00 0.00 N ATOM 567 CA SER A 61 8.616 -2.344 2.987 1.00 0.00 C ATOM 568 C SER A 61 7.382 -1.729 3.650 1.00 0.00 C ATOM 569 O SER A 61 6.256 -2.145 3.381 1.00 0.00 O ATOM 570 CB SER A 61 8.869 -1.690 1.627 1.00 0.00 C ATOM 571 OG SER A 61 8.001 -2.203 0.619 1.00 0.00 O ATOM 0 H SER A 61 8.091 -4.085 1.946 1.00 0.00 H new ATOM 0 HA SER A 61 9.488 -2.161 3.615 1.00 0.00 H new ATOM 0 HB2 SER A 61 8.730 -0.612 1.711 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.905 -1.856 1.332 1.00 0.00 H new ATOM 0 HG SER A 61 8.192 -1.760 -0.234 1.00 0.00 H new ATOM 577 N VAL A 62 7.635 -0.748 4.504 1.00 0.00 N ATOM 578 CA VAL A 62 6.558 -0.072 5.207 1.00 0.00 C ATOM 579 C VAL A 62 6.703 1.440 5.020 1.00 0.00 C ATOM 580 O VAL A 62 7.772 1.924 4.652 1.00 0.00 O ATOM 581 CB VAL A 62 6.548 -0.494 6.678 1.00 0.00 C ATOM 582 CG1 VAL A 62 5.796 -1.814 6.864 1.00 0.00 C ATOM 583 CG2 VAL A 62 7.971 -0.591 7.231 1.00 0.00 C ATOM 0 H VAL A 62 8.570 -0.405 4.725 1.00 0.00 H new ATOM 0 HA VAL A 62 5.592 -0.360 4.793 1.00 0.00 H new ATOM 0 HB VAL A 62 6.021 0.275 7.243 1.00 0.00 H new ATOM 0 HG11 VAL A 62 5.804 -2.092 7.918 1.00 0.00 H new ATOM 0 HG12 VAL A 62 4.766 -1.697 6.527 1.00 0.00 H new ATOM 0 HG13 VAL A 62 6.282 -2.595 6.280 1.00 0.00 H new ATOM 0 HG21 VAL A 62 7.935 -0.893 8.278 1.00 0.00 H new ATOM 0 HG22 VAL A 62 8.534 -1.329 6.660 1.00 0.00 H new ATOM 0 HG23 VAL A 62 8.460 0.380 7.150 1.00 0.00 H new ATOM 593 N LEU A 63 5.611 2.144 5.282 1.00 0.00 N ATOM 594 CA LEU A 63 5.603 3.590 5.147 1.00 0.00 C ATOM 595 C LEU A 63 5.202 4.221 6.482 1.00 0.00 C ATOM 596 O LEU A 63 4.311 3.718 7.167 1.00 0.00 O ATOM 597 CB LEU A 63 4.716 4.014 3.975 1.00 0.00 C ATOM 598 CG LEU A 63 4.294 5.485 3.951 1.00 0.00 C ATOM 599 CD1 LEU A 63 3.106 5.729 4.883 1.00 0.00 C ATOM 600 CD2 LEU A 63 5.476 6.400 4.277 1.00 0.00 C ATOM 0 H LEU A 63 4.726 1.739 5.587 1.00 0.00 H new ATOM 0 HA LEU A 63 6.602 3.956 4.909 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.244 3.793 3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.816 3.399 3.985 1.00 0.00 H new ATOM 0 HG LEU A 63 3.967 5.730 2.941 1.00 0.00 H new ATOM 0 HD11 LEU A 63 2.826 6.782 4.847 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.262 5.118 4.564 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.383 5.461 5.903 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.149 7.439 4.253 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.857 6.162 5.270 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.265 6.251 3.540 1.00 0.00 H new ATOM 612 N TYR A 64 5.877 5.312 6.812 1.00 0.00 N ATOM 613 CA TYR A 64 5.601 6.016 8.053 1.00 0.00 C ATOM 614 C TYR A 64 5.143 7.449 7.780 1.00 0.00 C ATOM 615 O TYR A 64 5.930 8.283 7.335 1.00 0.00 O ATOM 616 CB TYR A 64 6.925 6.053 8.820 1.00 0.00 C ATOM 617 CG TYR A 64 7.646 4.706 8.883 1.00 0.00 C ATOM 618 CD1 TYR A 64 6.920 3.532 8.855 1.00 0.00 C ATOM 619 CD2 TYR A 64 9.023 4.663 8.968 1.00 0.00 C ATOM 620 CE1 TYR A 64 7.599 2.264 8.914 1.00 0.00 C ATOM 621 CE2 TYR A 64 9.702 3.395 9.027 1.00 0.00 C ATOM 622 CZ TYR A 64 8.956 2.258 8.997 1.00 0.00 C ATOM 623 OH TYR A 64 9.597 1.060 9.054 1.00 0.00 O ATOM 0 H TYR A 64 6.614 5.726 6.242 1.00 0.00 H new ATOM 0 HA TYR A 64 4.809 5.516 8.610 1.00 0.00 H new ATOM 0 HB2 TYR A 64 7.584 6.784 8.352 1.00 0.00 H new ATOM 0 HB3 TYR A 64 6.735 6.399 9.836 1.00 0.00 H new ATOM 0 HD1 TYR A 64 5.843 3.565 8.789 1.00 0.00 H new ATOM 0 HD2 TYR A 64 9.591 5.581 8.990 1.00 0.00 H new ATOM 0 HE1 TYR A 64 7.043 1.338 8.893 1.00 0.00 H new ATOM 0 HE2 TYR A 64 10.779 3.348 9.094 1.00 0.00 H new ATOM 0 HH TYR A 64 10.231 1.064 9.801 1.00 0.00 H new ATOM 633 N ILE A 65 3.870 7.693 8.057 1.00 0.00 N ATOM 634 CA ILE A 65 3.297 9.011 7.847 1.00 0.00 C ATOM 635 C ILE A 65 2.542 9.442 9.106 1.00 0.00 C ATOM 636 O ILE A 65 1.428 8.983 9.353 1.00 0.00 O ATOM 637 CB ILE A 65 2.439 9.027 6.580 1.00 0.00 C ATOM 638 CG1 ILE A 65 1.783 10.394 6.379 1.00 0.00 C ATOM 639 CG2 ILE A 65 1.411 7.895 6.601 1.00 0.00 C ATOM 640 CD1 ILE A 65 1.084 10.473 5.020 1.00 0.00 C ATOM 0 H ILE A 65 3.219 6.999 8.425 1.00 0.00 H new ATOM 0 HA ILE A 65 4.085 9.746 7.680 1.00 0.00 H new ATOM 0 HB ILE A 65 3.091 8.854 5.723 1.00 0.00 H new ATOM 0 HG12 ILE A 65 1.060 10.575 7.175 1.00 0.00 H new ATOM 0 HG13 ILE A 65 2.538 11.177 6.450 1.00 0.00 H new ATOM 0 HG21 ILE A 65 0.814 7.929 5.690 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.926 6.937 6.662 1.00 0.00 H new ATOM 0 HG23 ILE A 65 0.759 8.012 7.466 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.626 11.455 4.903 1.00 0.00 H new ATOM 0 HD12 ILE A 65 1.814 10.316 4.226 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.313 9.704 4.962 1.00 0.00 H new ATOM 652 N ASP A 66 3.179 10.317 9.869 1.00 0.00 N ATOM 653 CA ASP A 66 2.582 10.815 11.097 1.00 0.00 C ATOM 654 C ASP A 66 2.810 9.798 12.218 1.00 0.00 C ATOM 655 O ASP A 66 1.873 9.425 12.922 1.00 0.00 O ATOM 656 CB ASP A 66 1.073 11.010 10.936 1.00 0.00 C ATOM 657 CG ASP A 66 0.492 12.208 11.689 1.00 0.00 C ATOM 658 OD1 ASP A 66 -0.754 12.285 11.757 1.00 0.00 O ATOM 659 OD2 ASP A 66 1.306 13.019 12.180 1.00 0.00 O ATOM 0 H ASP A 66 4.103 10.695 9.661 1.00 0.00 H new ATOM 0 HA ASP A 66 3.046 11.772 11.334 1.00 0.00 H new ATOM 0 HB2 ASP A 66 0.847 11.122 9.876 1.00 0.00 H new ATOM 0 HB3 ASP A 66 0.567 10.106 11.275 1.00 0.00 H new ATOM 664 N GLY A 67 4.060 9.380 12.349 1.00 0.00 N ATOM 665 CA GLY A 67 4.423 8.414 13.372 1.00 0.00 C ATOM 666 C GLY A 67 3.491 7.201 13.336 1.00 0.00 C ATOM 667 O GLY A 67 3.037 6.732 14.379 1.00 0.00 O ATOM 0 H GLY A 67 4.835 9.693 11.764 1.00 0.00 H new ATOM 0 HA2 GLY A 67 5.453 8.090 13.222 1.00 0.00 H new ATOM 0 HA3 GLY A 67 4.376 8.884 14.354 1.00 0.00 H new ATOM 671 N LYS A 68 3.233 6.729 12.126 1.00 0.00 N ATOM 672 CA LYS A 68 2.364 5.579 11.940 1.00 0.00 C ATOM 673 C LYS A 68 3.169 4.427 11.336 1.00 0.00 C ATOM 674 O LYS A 68 4.349 4.586 11.027 1.00 0.00 O ATOM 675 CB LYS A 68 1.132 5.966 11.118 1.00 0.00 C ATOM 676 CG LYS A 68 1.390 5.776 9.622 1.00 0.00 C ATOM 677 CD LYS A 68 0.587 4.595 9.073 1.00 0.00 C ATOM 678 CE LYS A 68 -0.917 4.863 9.171 1.00 0.00 C ATOM 679 NZ LYS A 68 -1.636 3.635 9.577 1.00 0.00 N ATOM 0 H LYS A 68 3.611 7.122 11.264 1.00 0.00 H new ATOM 0 HA LYS A 68 1.983 5.231 12.900 1.00 0.00 H new ATOM 0 HB2 LYS A 68 0.281 5.358 11.424 1.00 0.00 H new ATOM 0 HB3 LYS A 68 0.870 7.005 11.316 1.00 0.00 H new ATOM 0 HG2 LYS A 68 1.120 6.685 9.084 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.453 5.608 9.451 1.00 0.00 H new ATOM 0 HD2 LYS A 68 0.861 4.416 8.033 1.00 0.00 H new ATOM 0 HD3 LYS A 68 0.836 3.691 9.629 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -1.105 5.657 9.894 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -1.294 5.211 8.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -2.604 3.880 9.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -1.672 2.973 8.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -1.138 3.188 10.373 1.00 0.00 H new ATOM 693 N ARG A 69 2.500 3.294 11.187 1.00 0.00 N ATOM 694 CA ARG A 69 3.139 2.116 10.626 1.00 0.00 C ATOM 695 C ARG A 69 2.108 1.243 9.908 1.00 0.00 C ATOM 696 O ARG A 69 1.204 0.698 10.539 1.00 0.00 O ATOM 697 CB ARG A 69 3.826 1.290 11.715 1.00 0.00 C ATOM 698 CG ARG A 69 4.143 -0.121 11.215 1.00 0.00 C ATOM 699 CD ARG A 69 4.856 -0.076 9.862 1.00 0.00 C ATOM 700 NE ARG A 69 6.099 -0.878 9.917 1.00 0.00 N ATOM 701 CZ ARG A 69 7.211 -0.496 10.559 1.00 0.00 C ATOM 702 NH1 ARG A 69 7.243 0.678 11.204 1.00 0.00 N ATOM 703 NH2 ARG A 69 8.292 -1.288 10.556 1.00 0.00 N ATOM 0 H ARG A 69 1.521 3.166 11.445 1.00 0.00 H new ATOM 0 HA ARG A 69 3.891 2.455 9.914 1.00 0.00 H new ATOM 0 HB2 ARG A 69 4.746 1.785 12.026 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.183 1.233 12.593 1.00 0.00 H new ATOM 0 HG2 ARG A 69 4.769 -0.637 11.943 1.00 0.00 H new ATOM 0 HG3 ARG A 69 3.221 -0.695 11.125 1.00 0.00 H new ATOM 0 HD2 ARG A 69 4.199 -0.462 9.083 1.00 0.00 H new ATOM 0 HD3 ARG A 69 5.091 0.956 9.600 1.00 0.00 H new ATOM 0 HE ARG A 69 6.109 -1.777 9.436 1.00 0.00 H new ATOM 0 HH11 ARG A 69 6.420 1.281 11.206 1.00 0.00 H new ATOM 0 HH12 ARG A 69 8.090 0.968 11.693 1.00 0.00 H new ATOM 0 HH21 ARG A 69 8.268 -2.182 10.065 1.00 0.00 H new ATOM 0 HH22 ARG A 69 9.139 -0.997 11.045 1.00 0.00 H new ATOM 717 N LEU A 70 2.277 1.139 8.598 1.00 0.00 N ATOM 718 CA LEU A 70 1.372 0.342 7.787 1.00 0.00 C ATOM 719 C LEU A 70 2.164 -0.351 6.677 1.00 0.00 C ATOM 720 O LEU A 70 3.344 -0.064 6.480 1.00 0.00 O ATOM 721 CB LEU A 70 0.215 1.202 7.273 1.00 0.00 C ATOM 722 CG LEU A 70 0.347 1.714 5.838 1.00 0.00 C ATOM 723 CD1 LEU A 70 -0.553 0.922 4.888 1.00 0.00 C ATOM 724 CD2 LEU A 70 0.075 3.218 5.765 1.00 0.00 C ATOM 0 H LEU A 70 3.027 1.594 8.078 1.00 0.00 H new ATOM 0 HA LEU A 70 0.913 -0.443 8.388 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.704 0.621 7.347 1.00 0.00 H new ATOM 0 HB3 LEU A 70 0.104 2.061 7.935 1.00 0.00 H new ATOM 0 HG LEU A 70 1.375 1.557 5.513 1.00 0.00 H new ATOM 0 HD11 LEU A 70 -0.440 1.307 3.874 1.00 0.00 H new ATOM 0 HD12 LEU A 70 -0.269 -0.130 4.911 1.00 0.00 H new ATOM 0 HD13 LEU A 70 -1.592 1.025 5.201 1.00 0.00 H new ATOM 0 HD21 LEU A 70 0.175 3.556 4.734 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -0.936 3.422 6.117 1.00 0.00 H new ATOM 0 HD23 LEU A 70 0.792 3.748 6.392 1.00 0.00 H new ATOM 736 N HIS A 71 1.484 -1.249 5.980 1.00 0.00 N ATOM 737 CA HIS A 71 2.109 -1.984 4.894 1.00 0.00 C ATOM 738 C HIS A 71 1.639 -1.419 3.553 1.00 0.00 C ATOM 739 O HIS A 71 0.443 -1.409 3.265 1.00 0.00 O ATOM 740 CB HIS A 71 1.844 -3.485 5.031 1.00 0.00 C ATOM 741 CG HIS A 71 1.820 -4.227 3.716 1.00 0.00 C ATOM 742 ND1 HIS A 71 0.740 -4.187 2.852 1.00 0.00 N ATOM 743 CD2 HIS A 71 2.755 -5.027 3.127 1.00 0.00 C ATOM 744 CE1 HIS A 71 1.023 -4.933 1.794 1.00 0.00 C ATOM 745 NE2 HIS A 71 2.272 -5.453 1.967 1.00 0.00 N ATOM 0 H HIS A 71 0.506 -1.484 6.146 1.00 0.00 H new ATOM 0 HA HIS A 71 3.191 -1.859 4.941 1.00 0.00 H new ATOM 0 HB2 HIS A 71 2.612 -3.922 5.669 1.00 0.00 H new ATOM 0 HB3 HIS A 71 0.889 -3.630 5.536 1.00 0.00 H new ATOM 0 HD1 HIS A 71 -0.127 -3.671 3.004 1.00 0.00 H new ATOM 0 HD2 HIS A 71 3.724 -5.272 3.536 1.00 0.00 H new ATOM 0 HE1 HIS A 71 0.378 -5.100 0.944 1.00 0.00 H new ATOM 753 N ILE A 72 2.604 -0.962 2.768 1.00 0.00 N ATOM 754 CA ILE A 72 2.303 -0.397 1.464 1.00 0.00 C ATOM 755 C ILE A 72 3.004 -1.220 0.382 1.00 0.00 C ATOM 756 O ILE A 72 3.881 -2.028 0.682 1.00 0.00 O ATOM 757 CB ILE A 72 2.657 1.091 1.431 1.00 0.00 C ATOM 758 CG1 ILE A 72 4.171 1.296 1.513 1.00 0.00 C ATOM 759 CG2 ILE A 72 1.915 1.857 2.529 1.00 0.00 C ATOM 760 CD1 ILE A 72 4.642 2.323 0.480 1.00 0.00 C ATOM 0 H ILE A 72 3.595 -0.972 3.010 1.00 0.00 H new ATOM 0 HA ILE A 72 1.233 -0.451 1.263 1.00 0.00 H new ATOM 0 HB ILE A 72 2.327 1.499 0.475 1.00 0.00 H new ATOM 0 HG12 ILE A 72 4.443 1.631 2.514 1.00 0.00 H new ATOM 0 HG13 ILE A 72 4.680 0.347 1.346 1.00 0.00 H new ATOM 0 HG21 ILE A 72 2.185 2.912 2.483 1.00 0.00 H new ATOM 0 HG22 ILE A 72 0.840 1.751 2.384 1.00 0.00 H new ATOM 0 HG23 ILE A 72 2.191 1.454 3.504 1.00 0.00 H new ATOM 0 HD11 ILE A 72 5.722 2.450 0.559 1.00 0.00 H new ATOM 0 HD12 ILE A 72 4.390 1.974 -0.521 1.00 0.00 H new ATOM 0 HD13 ILE A 72 4.150 3.278 0.665 1.00 0.00 H new ATOM 772 N SER A 73 2.590 -0.987 -0.855 1.00 0.00 N ATOM 773 CA SER A 73 3.168 -1.697 -1.984 1.00 0.00 C ATOM 774 C SER A 73 4.606 -1.229 -2.216 1.00 0.00 C ATOM 775 O SER A 73 4.963 -0.107 -1.860 1.00 0.00 O ATOM 776 CB SER A 73 2.332 -1.492 -3.249 1.00 0.00 C ATOM 777 OG SER A 73 3.043 -1.871 -4.425 1.00 0.00 O ATOM 0 H SER A 73 1.861 -0.317 -1.100 1.00 0.00 H new ATOM 0 HA SER A 73 3.173 -2.762 -1.753 1.00 0.00 H new ATOM 0 HB2 SER A 73 1.414 -2.076 -3.176 1.00 0.00 H new ATOM 0 HB3 SER A 73 2.039 -0.445 -3.324 1.00 0.00 H new ATOM 0 HG SER A 73 2.476 -1.727 -5.211 1.00 0.00 H new ATOM 783 N GLU A 74 5.393 -2.113 -2.812 1.00 0.00 N ATOM 784 CA GLU A 74 6.784 -1.804 -3.096 1.00 0.00 C ATOM 785 C GLU A 74 6.878 -0.692 -4.143 1.00 0.00 C ATOM 786 O GLU A 74 7.486 0.348 -3.896 1.00 0.00 O ATOM 787 CB GLU A 74 7.540 -3.053 -3.554 1.00 0.00 C ATOM 788 CG GLU A 74 8.351 -3.655 -2.404 1.00 0.00 C ATOM 789 CD GLU A 74 9.075 -4.927 -2.851 1.00 0.00 C ATOM 790 OE1 GLU A 74 10.322 -4.877 -2.914 1.00 0.00 O ATOM 791 OE2 GLU A 74 8.365 -5.919 -3.118 1.00 0.00 O ATOM 0 H GLU A 74 5.094 -3.043 -3.106 1.00 0.00 H new ATOM 0 HA GLU A 74 7.253 -1.452 -2.177 1.00 0.00 H new ATOM 0 HB2 GLU A 74 6.833 -3.792 -3.932 1.00 0.00 H new ATOM 0 HB3 GLU A 74 8.206 -2.798 -4.379 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.077 -2.926 -2.046 1.00 0.00 H new ATOM 0 HG3 GLU A 74 7.690 -3.883 -1.568 1.00 0.00 H new ATOM 798 N GLU A 75 6.268 -0.950 -5.290 1.00 0.00 N ATOM 799 CA GLU A 75 6.275 0.016 -6.376 1.00 0.00 C ATOM 800 C GLU A 75 5.829 1.388 -5.868 1.00 0.00 C ATOM 801 O GLU A 75 6.444 2.404 -6.191 1.00 0.00 O ATOM 802 CB GLU A 75 5.392 -0.454 -7.534 1.00 0.00 C ATOM 803 CG GLU A 75 5.653 0.374 -8.793 1.00 0.00 C ATOM 804 CD GLU A 75 6.954 -0.059 -9.474 1.00 0.00 C ATOM 805 OE1 GLU A 75 6.851 -0.820 -10.460 1.00 0.00 O ATOM 806 OE2 GLU A 75 8.020 0.381 -8.993 1.00 0.00 O ATOM 0 H GLU A 75 5.765 -1.814 -5.491 1.00 0.00 H new ATOM 0 HA GLU A 75 7.294 0.103 -6.752 1.00 0.00 H new ATOM 0 HB2 GLU A 75 5.586 -1.507 -7.740 1.00 0.00 H new ATOM 0 HB3 GLU A 75 4.342 -0.373 -7.252 1.00 0.00 H new ATOM 0 HG2 GLU A 75 4.820 0.260 -9.487 1.00 0.00 H new ATOM 0 HG3 GLU A 75 5.709 1.431 -8.532 1.00 0.00 H new ATOM 813 N ASP A 76 4.763 1.375 -5.081 1.00 0.00 N ATOM 814 CA ASP A 76 4.228 2.606 -4.525 1.00 0.00 C ATOM 815 C ASP A 76 5.169 3.120 -3.434 1.00 0.00 C ATOM 816 O ASP A 76 5.223 4.320 -3.170 1.00 0.00 O ATOM 817 CB ASP A 76 2.854 2.374 -3.893 1.00 0.00 C ATOM 818 CG ASP A 76 1.730 3.251 -4.448 1.00 0.00 C ATOM 819 OD1 ASP A 76 2.058 4.358 -4.926 1.00 0.00 O ATOM 820 OD2 ASP A 76 0.568 2.795 -4.381 1.00 0.00 O ATOM 0 H ASP A 76 4.255 0.531 -4.815 1.00 0.00 H new ATOM 0 HA ASP A 76 4.135 3.329 -5.336 1.00 0.00 H new ATOM 0 HB2 ASP A 76 2.580 1.328 -4.030 1.00 0.00 H new ATOM 0 HB3 ASP A 76 2.931 2.545 -2.819 1.00 0.00 H new ATOM 825 N ALA A 77 5.889 2.185 -2.829 1.00 0.00 N ATOM 826 CA ALA A 77 6.825 2.529 -1.773 1.00 0.00 C ATOM 827 C ALA A 77 8.039 3.233 -2.382 1.00 0.00 C ATOM 828 O ALA A 77 8.660 4.077 -1.737 1.00 0.00 O ATOM 829 CB ALA A 77 7.211 1.264 -1.002 1.00 0.00 C ATOM 0 H ALA A 77 5.842 1.190 -3.051 1.00 0.00 H new ATOM 0 HA ALA A 77 6.367 3.218 -1.063 1.00 0.00 H new ATOM 0 HB1 ALA A 77 7.913 1.521 -0.209 1.00 0.00 H new ATOM 0 HB2 ALA A 77 6.318 0.818 -0.565 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.677 0.551 -1.682 1.00 0.00 H new ATOM 835 N GLN A 78 8.340 2.861 -3.618 1.00 0.00 N ATOM 836 CA GLN A 78 9.469 3.447 -4.321 1.00 0.00 C ATOM 837 C GLN A 78 9.117 4.854 -4.811 1.00 0.00 C ATOM 838 O GLN A 78 9.900 5.787 -4.643 1.00 0.00 O ATOM 839 CB GLN A 78 9.912 2.557 -5.484 1.00 0.00 C ATOM 840 CG GLN A 78 11.171 3.114 -6.151 1.00 0.00 C ATOM 841 CD GLN A 78 10.936 3.365 -7.642 1.00 0.00 C ATOM 842 OE1 GLN A 78 11.061 2.481 -8.474 1.00 0.00 O ATOM 843 NE2 GLN A 78 10.589 4.616 -7.932 1.00 0.00 N ATOM 0 H GLN A 78 7.822 2.162 -4.150 1.00 0.00 H new ATOM 0 HA GLN A 78 10.305 3.524 -3.626 1.00 0.00 H new ATOM 0 HB2 GLN A 78 10.105 1.547 -5.121 1.00 0.00 H new ATOM 0 HB3 GLN A 78 9.109 2.484 -6.218 1.00 0.00 H new ATOM 0 HG2 GLN A 78 11.464 4.044 -5.664 1.00 0.00 H new ATOM 0 HG3 GLN A 78 11.996 2.413 -6.022 1.00 0.00 H new ATOM 0 HE21 GLN A 78 10.502 5.307 -7.187 1.00 0.00 H new ATOM 0 HE22 GLN A 78 10.410 4.884 -8.900 1.00 0.00 H new ATOM 852 N ARG A 79 7.938 4.961 -5.406 1.00 0.00 N ATOM 853 CA ARG A 79 7.473 6.237 -5.920 1.00 0.00 C ATOM 854 C ARG A 79 7.504 7.298 -4.818 1.00 0.00 C ATOM 855 O ARG A 79 7.693 8.481 -5.095 1.00 0.00 O ATOM 856 CB ARG A 79 6.049 6.124 -6.470 1.00 0.00 C ATOM 857 CG ARG A 79 6.022 6.376 -7.978 1.00 0.00 C ATOM 858 CD ARG A 79 4.662 6.923 -8.419 1.00 0.00 C ATOM 859 NE ARG A 79 4.618 7.041 -9.893 1.00 0.00 N ATOM 860 CZ ARG A 79 3.504 7.294 -10.593 1.00 0.00 C ATOM 861 NH1 ARG A 79 2.336 7.458 -9.957 1.00 0.00 N ATOM 862 NH2 ARG A 79 3.557 7.384 -11.929 1.00 0.00 N ATOM 0 H ARG A 79 7.291 4.184 -5.543 1.00 0.00 H new ATOM 0 HA ARG A 79 8.141 6.530 -6.730 1.00 0.00 H new ATOM 0 HB2 ARG A 79 5.651 5.132 -6.256 1.00 0.00 H new ATOM 0 HB3 ARG A 79 5.403 6.843 -5.966 1.00 0.00 H new ATOM 0 HG2 ARG A 79 6.807 7.083 -8.246 1.00 0.00 H new ATOM 0 HG3 ARG A 79 6.234 5.448 -8.509 1.00 0.00 H new ATOM 0 HD2 ARG A 79 3.866 6.262 -8.075 1.00 0.00 H new ATOM 0 HD3 ARG A 79 4.487 7.897 -7.963 1.00 0.00 H new ATOM 0 HE ARG A 79 5.490 6.922 -10.408 1.00 0.00 H new ATOM 0 HH11 ARG A 79 2.295 7.390 -8.940 1.00 0.00 H new ATOM 0 HH12 ARG A 79 1.488 7.651 -10.490 1.00 0.00 H new ATOM 0 HH21 ARG A 79 4.446 7.260 -12.414 1.00 0.00 H new ATOM 0 HH22 ARG A 79 2.708 7.577 -12.461 1.00 0.00 H new ATOM 876 N LEU A 80 7.315 6.835 -3.591 1.00 0.00 N ATOM 877 CA LEU A 80 7.319 7.729 -2.445 1.00 0.00 C ATOM 878 C LEU A 80 8.683 8.415 -2.344 1.00 0.00 C ATOM 879 O LEU A 80 8.761 9.609 -2.058 1.00 0.00 O ATOM 880 CB LEU A 80 6.915 6.975 -1.176 1.00 0.00 C ATOM 881 CG LEU A 80 5.414 6.903 -0.888 1.00 0.00 C ATOM 882 CD1 LEU A 80 5.124 5.959 0.280 1.00 0.00 C ATOM 883 CD2 LEU A 80 4.833 8.299 -0.654 1.00 0.00 C ATOM 0 H LEU A 80 7.158 5.853 -3.365 1.00 0.00 H new ATOM 0 HA LEU A 80 6.575 8.515 -2.572 1.00 0.00 H new ATOM 0 HB2 LEU A 80 7.301 5.958 -1.243 1.00 0.00 H new ATOM 0 HB3 LEU A 80 7.406 7.447 -0.325 1.00 0.00 H new ATOM 0 HG LEU A 80 4.918 6.490 -1.766 1.00 0.00 H new ATOM 0 HD11 LEU A 80 4.050 5.926 0.463 1.00 0.00 H new ATOM 0 HD12 LEU A 80 5.481 4.958 0.036 1.00 0.00 H new ATOM 0 HD13 LEU A 80 5.634 6.319 1.174 1.00 0.00 H new ATOM 0 HD21 LEU A 80 3.765 8.219 -0.452 1.00 0.00 H new ATOM 0 HD22 LEU A 80 5.330 8.762 0.198 1.00 0.00 H new ATOM 0 HD23 LEU A 80 4.989 8.912 -1.542 1.00 0.00 H new ATOM 895 N VAL A 81 9.724 7.632 -2.585 1.00 0.00 N ATOM 896 CA VAL A 81 11.080 8.149 -2.525 1.00 0.00 C ATOM 897 C VAL A 81 11.290 9.149 -3.663 1.00 0.00 C ATOM 898 O VAL A 81 11.733 10.274 -3.433 1.00 0.00 O ATOM 899 CB VAL A 81 12.083 6.994 -2.551 1.00 0.00 C ATOM 900 CG1 VAL A 81 13.487 7.494 -2.896 1.00 0.00 C ATOM 901 CG2 VAL A 81 12.082 6.237 -1.221 1.00 0.00 C ATOM 0 H VAL A 81 9.655 6.642 -2.822 1.00 0.00 H new ATOM 0 HA VAL A 81 11.244 8.682 -1.589 1.00 0.00 H new ATOM 0 HB VAL A 81 11.774 6.300 -3.332 1.00 0.00 H new ATOM 0 HG11 VAL A 81 14.180 6.653 -2.908 1.00 0.00 H new ATOM 0 HG12 VAL A 81 13.474 7.967 -3.878 1.00 0.00 H new ATOM 0 HG13 VAL A 81 13.809 8.219 -2.148 1.00 0.00 H new ATOM 0 HG21 VAL A 81 12.803 5.421 -1.266 1.00 0.00 H new ATOM 0 HG22 VAL A 81 12.354 6.918 -0.415 1.00 0.00 H new ATOM 0 HG23 VAL A 81 11.088 5.832 -1.034 1.00 0.00 H new ATOM 911 N VAL A 82 10.963 8.704 -4.867 1.00 0.00 N ATOM 912 CA VAL A 82 11.111 9.546 -6.042 1.00 0.00 C ATOM 913 C VAL A 82 10.360 10.860 -5.820 1.00 0.00 C ATOM 914 O VAL A 82 10.816 11.919 -6.249 1.00 0.00 O ATOM 915 CB VAL A 82 10.641 8.792 -7.289 1.00 0.00 C ATOM 916 CG1 VAL A 82 10.493 9.741 -8.479 1.00 0.00 C ATOM 917 CG2 VAL A 82 11.589 7.638 -7.621 1.00 0.00 C ATOM 0 H VAL A 82 10.596 7.771 -5.054 1.00 0.00 H new ATOM 0 HA VAL A 82 12.160 9.794 -6.204 1.00 0.00 H new ATOM 0 HB VAL A 82 9.660 8.368 -7.075 1.00 0.00 H new ATOM 0 HG11 VAL A 82 10.158 9.181 -9.352 1.00 0.00 H new ATOM 0 HG12 VAL A 82 9.761 10.512 -8.240 1.00 0.00 H new ATOM 0 HG13 VAL A 82 11.454 10.207 -8.694 1.00 0.00 H new ATOM 0 HG21 VAL A 82 11.233 7.119 -8.511 1.00 0.00 H new ATOM 0 HG22 VAL A 82 12.589 8.030 -7.806 1.00 0.00 H new ATOM 0 HG23 VAL A 82 11.622 6.942 -6.783 1.00 0.00 H new ATOM 927 N ALA A 83 9.222 10.749 -5.150 1.00 0.00 N ATOM 928 CA ALA A 83 8.404 11.916 -4.866 1.00 0.00 C ATOM 929 C ALA A 83 9.194 12.884 -3.984 1.00 0.00 C ATOM 930 O ALA A 83 9.024 14.098 -4.081 1.00 0.00 O ATOM 931 CB ALA A 83 7.092 11.473 -4.216 1.00 0.00 C ATOM 0 H ALA A 83 8.847 9.869 -4.796 1.00 0.00 H new ATOM 0 HA ALA A 83 8.151 12.441 -5.787 1.00 0.00 H new ATOM 0 HB1 ALA A 83 6.478 12.348 -4.003 1.00 0.00 H new ATOM 0 HB2 ALA A 83 6.555 10.810 -4.895 1.00 0.00 H new ATOM 0 HB3 ALA A 83 7.306 10.945 -3.287 1.00 0.00 H new ATOM 937 N GLY A 84 10.042 12.311 -3.142 1.00 0.00 N ATOM 938 CA GLY A 84 10.858 13.108 -2.243 1.00 0.00 C ATOM 939 C GLY A 84 10.628 12.701 -0.786 1.00 0.00 C ATOM 940 O GLY A 84 10.593 13.551 0.102 1.00 0.00 O ATOM 0 H GLY A 84 10.181 11.304 -3.064 1.00 0.00 H new ATOM 0 HA2 GLY A 84 11.911 12.985 -2.497 1.00 0.00 H new ATOM 0 HA3 GLY A 84 10.621 14.164 -2.371 1.00 0.00 H new ATOM 944 N ALA A 85 10.478 11.400 -0.586 1.00 0.00 N ATOM 945 CA ALA A 85 10.252 10.869 0.748 1.00 0.00 C ATOM 946 C ALA A 85 11.553 10.261 1.277 1.00 0.00 C ATOM 947 O ALA A 85 12.424 9.876 0.499 1.00 0.00 O ATOM 948 CB ALA A 85 9.108 9.854 0.707 1.00 0.00 C ATOM 0 H ALA A 85 10.508 10.698 -1.325 1.00 0.00 H new ATOM 0 HA ALA A 85 9.957 11.664 1.433 1.00 0.00 H new ATOM 0 HB1 ALA A 85 8.939 9.456 1.707 1.00 0.00 H new ATOM 0 HB2 ALA A 85 8.200 10.343 0.353 1.00 0.00 H new ATOM 0 HB3 ALA A 85 9.369 9.039 0.032 1.00 0.00 H new ATOM 954 N GLU A 86 11.643 10.195 2.597 1.00 0.00 N ATOM 955 CA GLU A 86 12.823 9.641 3.239 1.00 0.00 C ATOM 956 C GLU A 86 13.102 8.232 2.711 1.00 0.00 C ATOM 957 O GLU A 86 12.180 7.515 2.327 1.00 0.00 O ATOM 958 CB GLU A 86 12.667 9.634 4.761 1.00 0.00 C ATOM 959 CG GLU A 86 13.902 10.228 5.442 1.00 0.00 C ATOM 960 CD GLU A 86 14.129 11.675 5.000 1.00 0.00 C ATOM 961 OE1 GLU A 86 13.398 12.548 5.518 1.00 0.00 O ATOM 962 OE2 GLU A 86 15.027 11.876 4.154 1.00 0.00 O ATOM 0 H GLU A 86 10.919 10.516 3.239 1.00 0.00 H new ATOM 0 HA GLU A 86 13.676 10.275 2.997 1.00 0.00 H new ATOM 0 HB2 GLU A 86 11.782 10.205 5.042 1.00 0.00 H new ATOM 0 HB3 GLU A 86 12.511 8.613 5.109 1.00 0.00 H new ATOM 0 HG2 GLU A 86 13.779 10.190 6.524 1.00 0.00 H new ATOM 0 HG3 GLU A 86 14.779 9.628 5.200 1.00 0.00 H new ATOM 969 N ASP A 87 14.379 7.878 2.709 1.00 0.00 N ATOM 970 CA ASP A 87 14.792 6.568 2.234 1.00 0.00 C ATOM 971 C ASP A 87 15.766 5.950 3.239 1.00 0.00 C ATOM 972 O ASP A 87 16.953 6.275 3.239 1.00 0.00 O ATOM 973 CB ASP A 87 15.506 6.671 0.885 1.00 0.00 C ATOM 974 CG ASP A 87 15.287 5.484 -0.054 1.00 0.00 C ATOM 975 OD1 ASP A 87 15.987 5.442 -1.089 1.00 0.00 O ATOM 976 OD2 ASP A 87 14.424 4.644 0.283 1.00 0.00 O ATOM 0 H ASP A 87 15.141 8.476 3.029 1.00 0.00 H new ATOM 0 HA ASP A 87 13.899 5.953 2.123 1.00 0.00 H new ATOM 0 HB2 ASP A 87 15.172 7.579 0.383 1.00 0.00 H new ATOM 0 HB3 ASP A 87 16.576 6.781 1.064 1.00 0.00 H new ATOM 981 N GLN A 88 15.229 5.070 4.071 1.00 0.00 N ATOM 982 CA GLN A 88 16.036 4.404 5.079 1.00 0.00 C ATOM 983 C GLN A 88 16.002 2.889 4.870 1.00 0.00 C ATOM 984 O GLN A 88 16.791 2.158 5.466 1.00 0.00 O ATOM 985 CB GLN A 88 15.570 4.773 6.488 1.00 0.00 C ATOM 986 CG GLN A 88 15.394 6.287 6.629 1.00 0.00 C ATOM 987 CD GLN A 88 16.720 7.016 6.404 1.00 0.00 C ATOM 988 OE1 GLN A 88 17.759 6.415 6.185 1.00 0.00 O ATOM 989 NE2 GLN A 88 16.627 8.341 6.469 1.00 0.00 N ATOM 0 H GLN A 88 14.245 4.803 4.068 1.00 0.00 H new ATOM 0 HA GLN A 88 17.066 4.743 4.973 1.00 0.00 H new ATOM 0 HB2 GLN A 88 14.627 4.272 6.706 1.00 0.00 H new ATOM 0 HB3 GLN A 88 16.296 4.418 7.220 1.00 0.00 H new ATOM 0 HG2 GLN A 88 14.655 6.639 5.910 1.00 0.00 H new ATOM 0 HG3 GLN A 88 15.010 6.521 7.622 1.00 0.00 H new ATOM 0 HE21 GLN A 88 15.726 8.780 6.656 1.00 0.00 H new ATOM 0 HE22 GLN A 88 17.457 8.918 6.332 1.00 0.00 H new ATOM 998 N ARG A 89 15.079 2.461 4.021 1.00 0.00 N ATOM 999 CA ARG A 89 14.931 1.046 3.725 1.00 0.00 C ATOM 1000 C ARG A 89 16.082 0.566 2.839 1.00 0.00 C ATOM 1001 O ARG A 89 16.393 -0.624 2.809 1.00 0.00 O ATOM 1002 CB ARG A 89 13.603 0.767 3.020 1.00 0.00 C ATOM 1003 CG ARG A 89 13.580 1.394 1.624 1.00 0.00 C ATOM 1004 CD ARG A 89 12.422 0.838 0.793 1.00 0.00 C ATOM 1005 NE ARG A 89 12.696 -0.568 0.420 1.00 0.00 N ATOM 1006 CZ ARG A 89 12.043 -1.230 -0.545 1.00 0.00 C ATOM 1007 NH1 ARG A 89 11.075 -0.618 -1.240 1.00 0.00 N ATOM 1008 NH2 ARG A 89 12.358 -2.504 -0.814 1.00 0.00 N ATOM 0 H ARG A 89 14.426 3.070 3.528 1.00 0.00 H new ATOM 0 HA ARG A 89 14.947 0.506 4.672 1.00 0.00 H new ATOM 0 HB2 ARG A 89 13.448 -0.309 2.942 1.00 0.00 H new ATOM 0 HB3 ARG A 89 12.781 1.165 3.615 1.00 0.00 H new ATOM 0 HG2 ARG A 89 13.485 2.476 1.709 1.00 0.00 H new ATOM 0 HG3 ARG A 89 14.524 1.196 1.117 1.00 0.00 H new ATOM 0 HD2 ARG A 89 11.494 0.898 1.362 1.00 0.00 H new ATOM 0 HD3 ARG A 89 12.285 1.441 -0.105 1.00 0.00 H new ATOM 0 HE ARG A 89 13.427 -1.064 0.929 1.00 0.00 H new ATOM 0 HH11 ARG A 89 10.835 0.352 -1.035 1.00 0.00 H new ATOM 0 HH12 ARG A 89 10.578 -1.122 -1.975 1.00 0.00 H new ATOM 0 HH21 ARG A 89 13.095 -2.970 -0.284 1.00 0.00 H new ATOM 0 HH22 ARG A 89 11.861 -3.008 -1.548 1.00 0.00 H new