USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 448 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 49 TYR OH : rot 180:sc= 0 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 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 51:sc= 0.437 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.0456 X(o=-0.046,f=0) USER MOD Single : A 15 MET CE :methyl -116:sc= -1.12 (180deg=-4.6!) USER MOD Single : A 16 ASN : amide:sc= -0.458 X(o=-0.46,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.00323 USER MOD Single : A 29 GLN : amide:sc= -0.906 K(o=-0.91,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 MET CE :methyl -125:sc= -0.0056 (180deg=-1.07) USER MOD Single : A 40 THR OG1 : rot 77:sc= 0.278 USER MOD Single : A 42 GLN : amide:sc= -0.133 X(o=-0.13,f=-0.011) USER MOD Single : A 43 ASN : amide:sc= -0.628 K(o=-0.63,f=-0.052) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.355 X(o=-0.35,f=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 HIS : no HD1:sc= -1.07 K(o=-1.1,f=-0.33) USER MOD Single : A 55 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 33:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.295 27.164 -32.415 1.00 0.00 N ATOM 2 CA GLY A 1 0.318 27.741 -31.042 1.00 0.00 C ATOM 3 C GLY A 1 -0.882 27.320 -30.216 1.00 0.00 C ATOM 4 O GLY A 1 -2.019 27.657 -30.547 1.00 0.00 O ATOM 0 H1 GLY A 1 1.135 27.481 -32.939 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.296 26.126 -32.355 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.562 27.482 -32.911 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.231 27.429 -30.535 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.346 28.829 -31.109 1.00 0.00 H new ATOM 10 N SER A 2 -0.628 26.583 -29.140 1.00 0.00 N ATOM 11 CA SER A 2 -1.696 26.117 -28.265 1.00 0.00 C ATOM 12 C SER A 2 -1.199 25.964 -26.832 1.00 0.00 C ATOM 13 O SER A 2 -0.876 24.862 -26.390 1.00 0.00 O ATOM 14 CB SER A 2 -2.251 24.782 -28.770 1.00 0.00 C ATOM 15 OG SER A 2 -3.645 24.686 -28.532 1.00 0.00 O ATOM 0 H SER A 2 0.308 26.296 -28.853 1.00 0.00 H new ATOM 0 HA SER A 2 -2.492 26.862 -28.276 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.054 24.683 -29.837 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.737 23.959 -28.273 1.00 0.00 H new ATOM 0 HG SER A 2 -3.975 23.826 -28.865 1.00 0.00 H new ATOM 21 N SER A 3 -1.139 27.079 -26.111 1.00 0.00 N ATOM 22 CA SER A 3 -0.679 27.070 -24.726 1.00 0.00 C ATOM 23 C SER A 3 -1.712 26.414 -23.815 1.00 0.00 C ATOM 24 O SER A 3 -2.850 26.179 -24.219 1.00 0.00 O ATOM 25 CB SER A 3 -0.397 28.497 -24.251 1.00 0.00 C ATOM 26 OG SER A 3 0.293 29.238 -25.244 1.00 0.00 O ATOM 0 H SER A 3 -1.403 28.000 -26.462 1.00 0.00 H new ATOM 0 HA SER A 3 0.243 26.490 -24.679 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.336 28.995 -24.008 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.195 28.469 -23.336 1.00 0.00 H new ATOM 0 HG SER A 3 0.460 30.147 -24.917 1.00 0.00 H new ATOM 32 N GLY A 4 -1.305 26.121 -22.584 1.00 0.00 N ATOM 33 CA GLY A 4 -2.207 25.495 -21.635 1.00 0.00 C ATOM 34 C GLY A 4 -1.972 25.968 -20.214 1.00 0.00 C ATOM 35 O GLY A 4 -0.886 26.439 -19.881 1.00 0.00 O ATOM 0 H GLY A 4 -0.368 26.306 -22.227 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.237 25.710 -21.921 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.083 24.413 -21.680 1.00 0.00 H new ATOM 39 N SER A 5 -2.995 25.840 -19.374 1.00 0.00 N ATOM 40 CA SER A 5 -2.895 26.258 -17.980 1.00 0.00 C ATOM 41 C SER A 5 -2.113 25.236 -17.161 1.00 0.00 C ATOM 42 O SER A 5 -2.630 24.173 -16.817 1.00 0.00 O ATOM 43 CB SER A 5 -4.290 26.447 -17.382 1.00 0.00 C ATOM 44 OG SER A 5 -4.999 27.471 -18.058 1.00 0.00 O ATOM 0 H SER A 5 -3.901 25.451 -19.634 1.00 0.00 H new ATOM 0 HA SER A 5 -2.361 27.208 -17.948 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.846 25.512 -17.446 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.205 26.696 -16.324 1.00 0.00 H new ATOM 0 HG SER A 5 -5.888 27.572 -17.659 1.00 0.00 H new ATOM 50 N SER A 6 -0.863 25.566 -16.851 1.00 0.00 N ATOM 51 CA SER A 6 -0.009 24.677 -16.072 1.00 0.00 C ATOM 52 C SER A 6 0.080 25.142 -14.622 1.00 0.00 C ATOM 53 O SER A 6 0.735 26.141 -14.320 1.00 0.00 O ATOM 54 CB SER A 6 1.391 24.612 -16.686 1.00 0.00 C ATOM 55 OG SER A 6 1.339 24.154 -18.026 1.00 0.00 O ATOM 0 H SER A 6 -0.420 26.442 -17.127 1.00 0.00 H new ATOM 0 HA SER A 6 -0.452 23.681 -16.089 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.852 25.599 -16.653 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.020 23.947 -16.095 1.00 0.00 H new ATOM 0 HG SER A 6 2.246 24.123 -18.397 1.00 0.00 H new ATOM 61 N GLY A 7 -0.581 24.413 -13.730 1.00 0.00 N ATOM 62 CA GLY A 7 -0.562 24.766 -12.323 1.00 0.00 C ATOM 63 C GLY A 7 -1.131 23.671 -11.442 1.00 0.00 C ATOM 64 O GLY A 7 -0.564 23.349 -10.398 1.00 0.00 O ATOM 0 H GLY A 7 -1.130 23.584 -13.956 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.463 24.977 -12.018 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.134 25.682 -12.174 1.00 0.00 H new ATOM 68 N VAL A 8 -2.254 23.099 -11.862 1.00 0.00 N ATOM 69 CA VAL A 8 -2.899 22.033 -11.105 1.00 0.00 C ATOM 70 C VAL A 8 -2.609 20.669 -11.720 1.00 0.00 C ATOM 71 O VAL A 8 -2.374 20.556 -12.923 1.00 0.00 O ATOM 72 CB VAL A 8 -4.423 22.238 -11.035 1.00 0.00 C ATOM 73 CG1 VAL A 8 -4.763 23.432 -10.156 1.00 0.00 C ATOM 74 CG2 VAL A 8 -5.004 22.411 -12.431 1.00 0.00 C ATOM 0 H VAL A 8 -2.737 23.356 -12.723 1.00 0.00 H new ATOM 0 HA VAL A 8 -2.488 22.068 -10.096 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.870 21.350 -10.588 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.845 23.560 -10.119 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.383 23.262 -9.149 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.305 24.330 -10.570 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -6.082 22.555 -12.361 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.552 23.281 -12.908 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.794 21.522 -13.025 1.00 0.00 H new ATOM 84 N THR A 9 -2.626 19.632 -10.887 1.00 0.00 N ATOM 85 CA THR A 9 -2.365 18.275 -11.350 1.00 0.00 C ATOM 86 C THR A 9 -3.194 17.263 -10.565 1.00 0.00 C ATOM 87 O THR A 9 -2.720 16.682 -9.589 1.00 0.00 O ATOM 88 CB THR A 9 -0.878 17.945 -11.216 1.00 0.00 C ATOM 89 OG1 THR A 9 -0.426 18.193 -9.897 1.00 0.00 O ATOM 90 CG2 THR A 9 -0.001 18.741 -12.159 1.00 0.00 C ATOM 0 H THR A 9 -2.818 19.707 -9.888 1.00 0.00 H new ATOM 0 HA THR A 9 -2.650 18.216 -12.400 1.00 0.00 H new ATOM 0 HB THR A 9 -0.793 16.889 -11.471 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.019 17.745 -9.258 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.041 18.458 -12.012 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.292 18.533 -13.189 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.120 19.805 -11.956 1.00 0.00 H new ATOM 98 N TYR A 10 -4.433 17.057 -10.998 1.00 0.00 N ATOM 99 CA TYR A 10 -5.328 16.115 -10.337 1.00 0.00 C ATOM 100 C TYR A 10 -5.842 15.069 -11.322 1.00 0.00 C ATOM 101 O TYR A 10 -6.955 14.563 -11.181 1.00 0.00 O ATOM 102 CB TYR A 10 -6.504 16.859 -9.699 1.00 0.00 C ATOM 103 CG TYR A 10 -6.551 16.738 -8.192 1.00 0.00 C ATOM 104 CD1 TYR A 10 -5.835 17.613 -7.384 1.00 0.00 C ATOM 105 CD2 TYR A 10 -7.310 15.750 -7.578 1.00 0.00 C ATOM 106 CE1 TYR A 10 -5.874 17.505 -6.006 1.00 0.00 C ATOM 107 CE2 TYR A 10 -7.356 15.636 -6.203 1.00 0.00 C ATOM 108 CZ TYR A 10 -6.636 16.516 -5.421 1.00 0.00 C ATOM 109 OH TYR A 10 -6.679 16.406 -4.050 1.00 0.00 O ATOM 0 H TYR A 10 -4.840 17.530 -11.805 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.766 15.603 -9.556 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.445 17.913 -9.969 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.435 16.475 -10.115 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.239 18.390 -7.840 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.874 15.059 -8.187 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.311 18.192 -5.391 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.952 14.862 -5.742 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.262 15.659 -3.800 1.00 0.00 H new ATOM 119 N ASP A 11 -5.022 14.750 -12.319 1.00 0.00 N ATOM 120 CA ASP A 11 -5.392 13.763 -13.326 1.00 0.00 C ATOM 121 C ASP A 11 -4.201 12.880 -13.686 1.00 0.00 C ATOM 122 O ASP A 11 -4.055 12.453 -14.830 1.00 0.00 O ATOM 123 CB ASP A 11 -5.923 14.460 -14.581 1.00 0.00 C ATOM 124 CG ASP A 11 -7.425 14.655 -14.541 1.00 0.00 C ATOM 125 OD1 ASP A 11 -7.892 15.524 -13.774 1.00 0.00 O ATOM 126 OD2 ASP A 11 -8.137 13.939 -15.277 1.00 0.00 O ATOM 0 H ASP A 11 -4.098 15.161 -12.450 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.176 13.131 -12.909 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.436 15.429 -14.689 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.659 13.871 -15.460 1.00 0.00 H new ATOM 131 N ASP A 12 -3.353 12.612 -12.699 1.00 0.00 N ATOM 132 CA ASP A 12 -2.175 11.782 -12.904 1.00 0.00 C ATOM 133 C ASP A 12 -2.167 10.588 -11.952 1.00 0.00 C ATOM 134 O ASP A 12 -1.269 9.748 -12.003 1.00 0.00 O ATOM 135 CB ASP A 12 -0.907 12.613 -12.706 1.00 0.00 C ATOM 136 CG ASP A 12 -0.749 13.102 -11.279 1.00 0.00 C ATOM 137 OD1 ASP A 12 -1.581 13.921 -10.836 1.00 0.00 O ATOM 138 OD2 ASP A 12 0.208 12.664 -10.605 1.00 0.00 O ATOM 0 H ASP A 12 -3.462 12.960 -11.746 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.204 11.403 -13.925 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -0.038 12.015 -12.980 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.929 13.470 -13.380 1.00 0.00 H new ATOM 143 N VAL A 13 -3.170 10.518 -11.079 1.00 0.00 N ATOM 144 CA VAL A 13 -3.266 9.429 -10.121 1.00 0.00 C ATOM 145 C VAL A 13 -4.699 8.920 -10.008 1.00 0.00 C ATOM 146 O VAL A 13 -5.489 9.427 -9.211 1.00 0.00 O ATOM 147 CB VAL A 13 -2.773 9.861 -8.728 1.00 0.00 C ATOM 148 CG1 VAL A 13 -1.278 10.136 -8.752 1.00 0.00 C ATOM 149 CG2 VAL A 13 -3.538 11.085 -8.245 1.00 0.00 C ATOM 0 H VAL A 13 -3.924 11.203 -11.019 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.628 8.626 -10.490 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.959 9.045 -8.029 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.948 10.440 -7.759 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.747 9.232 -9.050 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.066 10.933 -9.464 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.175 11.375 -7.259 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.387 11.908 -8.944 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.601 10.850 -8.186 1.00 0.00 H new ATOM 159 N HIS A 14 -5.028 7.915 -10.812 1.00 0.00 N ATOM 160 CA HIS A 14 -6.367 7.335 -10.803 1.00 0.00 C ATOM 161 C HIS A 14 -6.417 6.087 -9.928 1.00 0.00 C ATOM 162 O HIS A 14 -7.171 5.154 -10.203 1.00 0.00 O ATOM 163 CB HIS A 14 -6.805 6.990 -12.228 1.00 0.00 C ATOM 164 CG HIS A 14 -7.147 8.188 -13.057 1.00 0.00 C ATOM 165 ND1 HIS A 14 -6.936 8.247 -14.419 1.00 0.00 N ATOM 166 CD2 HIS A 14 -7.691 9.380 -12.711 1.00 0.00 C ATOM 167 CE1 HIS A 14 -7.333 9.422 -14.874 1.00 0.00 C ATOM 168 NE2 HIS A 14 -7.796 10.127 -13.858 1.00 0.00 N ATOM 0 H HIS A 14 -4.387 7.485 -11.478 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.052 8.074 -10.387 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -6.007 6.434 -12.720 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -7.672 6.330 -12.183 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.987 9.685 -11.718 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.287 9.750 -15.902 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -8.171 11.074 -13.916 1.00 0.00 H new ATOM 176 N MET A 15 -5.609 6.077 -8.871 1.00 0.00 N ATOM 177 CA MET A 15 -5.562 4.943 -7.955 1.00 0.00 C ATOM 178 C MET A 15 -5.794 5.398 -6.518 1.00 0.00 C ATOM 179 O MET A 15 -5.143 4.917 -5.590 1.00 0.00 O ATOM 180 CB MET A 15 -4.216 4.226 -8.066 1.00 0.00 C ATOM 181 CG MET A 15 -4.146 3.235 -9.216 1.00 0.00 C ATOM 182 SD MET A 15 -4.393 1.530 -8.681 1.00 0.00 S ATOM 183 CE MET A 15 -3.566 0.640 -9.996 1.00 0.00 C ATOM 0 H MET A 15 -4.979 6.841 -8.628 1.00 0.00 H new ATOM 0 HA MET A 15 -6.357 4.250 -8.231 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.428 4.969 -8.189 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.016 3.701 -7.132 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.902 3.492 -9.958 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.176 3.321 -9.706 1.00 0.00 H new ATOM 0 HE1 MET A 15 -4.292 0.034 -10.538 1.00 0.00 H new ATOM 0 HE2 MET A 15 -3.102 1.350 -10.681 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.799 -0.007 -9.571 1.00 0.00 H new ATOM 193 N ASN A 16 -6.728 6.327 -6.340 1.00 0.00 N ATOM 194 CA ASN A 16 -7.048 6.848 -5.017 1.00 0.00 C ATOM 195 C ASN A 16 -8.405 6.338 -4.543 1.00 0.00 C ATOM 196 O ASN A 16 -9.153 7.056 -3.881 1.00 0.00 O ATOM 197 CB ASN A 16 -7.043 8.378 -5.032 1.00 0.00 C ATOM 198 CG ASN A 16 -5.641 8.952 -5.099 1.00 0.00 C ATOM 199 OD1 ASN A 16 -5.161 9.562 -4.143 1.00 0.00 O ATOM 200 ND2 ASN A 16 -4.976 8.759 -6.232 1.00 0.00 N ATOM 0 H ASN A 16 -7.277 6.735 -7.097 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.285 6.496 -4.323 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.619 8.732 -5.887 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.542 8.749 -4.137 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.028 9.122 -6.335 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.413 8.247 -6.999 1.00 0.00 H new ATOM 207 N PHE A 17 -8.716 5.093 -4.890 1.00 0.00 N ATOM 208 CA PHE A 17 -9.984 4.486 -4.500 1.00 0.00 C ATOM 209 C PHE A 17 -10.120 4.437 -2.982 1.00 0.00 C ATOM 210 O PHE A 17 -9.326 3.793 -2.298 1.00 0.00 O ATOM 211 CB PHE A 17 -10.099 3.076 -5.081 1.00 0.00 C ATOM 212 CG PHE A 17 -9.820 3.007 -6.555 1.00 0.00 C ATOM 213 CD1 PHE A 17 -10.794 3.360 -7.474 1.00 0.00 C ATOM 214 CD2 PHE A 17 -8.582 2.591 -7.021 1.00 0.00 C ATOM 215 CE1 PHE A 17 -10.540 3.298 -8.831 1.00 0.00 C ATOM 216 CE2 PHE A 17 -8.323 2.527 -8.376 1.00 0.00 C ATOM 217 CZ PHE A 17 -9.303 2.881 -9.283 1.00 0.00 C ATOM 0 H PHE A 17 -8.108 4.485 -5.440 1.00 0.00 H new ATOM 0 HA PHE A 17 -10.790 5.102 -4.898 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -9.405 2.419 -4.557 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.103 2.695 -4.892 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -11.763 3.687 -7.126 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -7.812 2.314 -6.316 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -11.308 3.575 -9.538 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -7.355 2.200 -8.726 1.00 0.00 H new ATOM 0 HZ PHE A 17 -9.103 2.832 -10.343 1.00 0.00 H new ATOM 227 N THR A 18 -11.132 5.123 -2.462 1.00 0.00 N ATOM 228 CA THR A 18 -11.373 5.158 -1.024 1.00 0.00 C ATOM 229 C THR A 18 -11.972 3.841 -0.539 1.00 0.00 C ATOM 230 O THR A 18 -12.079 2.879 -1.299 1.00 0.00 O ATOM 231 CB THR A 18 -12.307 6.316 -0.670 1.00 0.00 C ATOM 232 OG1 THR A 18 -13.610 6.083 -1.173 1.00 0.00 O ATOM 233 CG2 THR A 18 -11.837 7.650 -1.210 1.00 0.00 C ATOM 0 H THR A 18 -11.799 5.662 -3.015 1.00 0.00 H new ATOM 0 HA THR A 18 -10.415 5.306 -0.525 1.00 0.00 H new ATOM 0 HB THR A 18 -12.308 6.363 0.419 1.00 0.00 H new ATOM 0 HG1 THR A 18 -14.192 6.834 -0.934 1.00 0.00 H new ATOM 0 HG21 THR A 18 -12.544 8.428 -0.923 1.00 0.00 H new ATOM 0 HG22 THR A 18 -10.855 7.883 -0.799 1.00 0.00 H new ATOM 0 HG23 THR A 18 -11.773 7.600 -2.297 1.00 0.00 H new ATOM 241 N GLU A 19 -12.359 3.806 0.731 1.00 0.00 N ATOM 242 CA GLU A 19 -12.947 2.607 1.318 1.00 0.00 C ATOM 243 C GLU A 19 -14.228 2.215 0.588 1.00 0.00 C ATOM 244 O GLU A 19 -14.417 1.055 0.225 1.00 0.00 O ATOM 245 CB GLU A 19 -13.237 2.833 2.804 1.00 0.00 C ATOM 246 CG GLU A 19 -12.709 1.726 3.701 1.00 0.00 C ATOM 247 CD GLU A 19 -12.182 2.249 5.023 1.00 0.00 C ATOM 248 OE1 GLU A 19 -12.925 2.983 5.709 1.00 0.00 O ATOM 249 OE2 GLU A 19 -11.027 1.925 5.371 1.00 0.00 O ATOM 0 H GLU A 19 -12.276 4.594 1.374 1.00 0.00 H new ATOM 0 HA GLU A 19 -12.231 1.792 1.215 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -12.795 3.781 3.112 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -14.314 2.922 2.946 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -13.505 1.006 3.891 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -11.913 1.192 3.182 1.00 0.00 H new ATOM 256 N GLU A 20 -15.105 3.192 0.377 1.00 0.00 N ATOM 257 CA GLU A 20 -16.369 2.949 -0.310 1.00 0.00 C ATOM 258 C GLU A 20 -16.131 2.407 -1.716 1.00 0.00 C ATOM 259 O GLU A 20 -16.639 1.345 -2.076 1.00 0.00 O ATOM 260 CB GLU A 20 -17.189 4.238 -0.381 1.00 0.00 C ATOM 261 CG GLU A 20 -17.460 4.862 0.979 1.00 0.00 C ATOM 262 CD GLU A 20 -17.547 6.375 0.918 1.00 0.00 C ATOM 263 OE1 GLU A 20 -16.494 7.024 0.750 1.00 0.00 O ATOM 264 OE2 GLU A 20 -18.670 6.910 1.040 1.00 0.00 O ATOM 0 H GLU A 20 -14.964 4.158 0.672 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.924 2.202 0.258 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.662 4.960 -1.004 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -18.140 4.028 -0.871 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -18.393 4.464 1.378 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -16.668 4.575 1.671 1.00 0.00 H new ATOM 271 N GLU A 21 -15.353 3.141 -2.504 1.00 0.00 N ATOM 272 CA GLU A 21 -15.048 2.732 -3.870 1.00 0.00 C ATOM 273 C GLU A 21 -14.334 1.384 -3.886 1.00 0.00 C ATOM 274 O GLU A 21 -14.496 0.595 -4.816 1.00 0.00 O ATOM 275 CB GLU A 21 -14.184 3.791 -4.561 1.00 0.00 C ATOM 276 CG GLU A 21 -14.937 4.602 -5.604 1.00 0.00 C ATOM 277 CD GLU A 21 -14.017 5.200 -6.651 1.00 0.00 C ATOM 278 OE1 GLU A 21 -13.081 5.935 -6.269 1.00 0.00 O ATOM 279 OE2 GLU A 21 -14.233 4.933 -7.852 1.00 0.00 O ATOM 0 H GLU A 21 -14.923 4.021 -2.221 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.988 2.631 -4.413 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -13.781 4.468 -3.808 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.334 3.301 -5.037 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.673 3.964 -6.094 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.488 5.402 -5.109 1.00 0.00 H new ATOM 286 N TRP A 22 -13.543 1.127 -2.848 1.00 0.00 N ATOM 287 CA TRP A 22 -12.804 -0.126 -2.739 1.00 0.00 C ATOM 288 C TRP A 22 -13.743 -1.325 -2.818 1.00 0.00 C ATOM 289 O TRP A 22 -13.363 -2.393 -3.298 1.00 0.00 O ATOM 290 CB TRP A 22 -12.019 -0.165 -1.427 1.00 0.00 C ATOM 291 CG TRP A 22 -11.099 -1.342 -1.320 1.00 0.00 C ATOM 292 CD1 TRP A 22 -11.231 -2.413 -0.481 1.00 0.00 C ATOM 293 CD2 TRP A 22 -9.904 -1.569 -2.075 1.00 0.00 C ATOM 294 NE1 TRP A 22 -10.192 -3.291 -0.671 1.00 0.00 N ATOM 295 CE2 TRP A 22 -9.364 -2.795 -1.643 1.00 0.00 C ATOM 296 CE3 TRP A 22 -9.239 -0.855 -3.075 1.00 0.00 C ATOM 297 CZ2 TRP A 22 -8.190 -3.322 -2.178 1.00 0.00 C ATOM 298 CZ3 TRP A 22 -8.075 -1.378 -3.605 1.00 0.00 C ATOM 299 CH2 TRP A 22 -7.560 -2.601 -3.156 1.00 0.00 C ATOM 0 H TRP A 22 -13.398 1.771 -2.070 1.00 0.00 H new ATOM 0 HA TRP A 22 -12.107 -0.180 -3.576 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -11.437 0.752 -1.333 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -12.720 -0.184 -0.593 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -12.035 -2.549 0.228 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -10.059 -4.169 -0.170 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -9.628 0.089 -3.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -7.792 -4.265 -1.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -7.553 -0.835 -4.379 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -6.648 -2.982 -3.590 1.00 0.00 H new ATOM 310 N ASP A 23 -14.970 -1.141 -2.343 1.00 0.00 N ATOM 311 CA ASP A 23 -15.964 -2.206 -2.359 1.00 0.00 C ATOM 312 C ASP A 23 -16.608 -2.335 -3.736 1.00 0.00 C ATOM 313 O ASP A 23 -17.113 -3.400 -4.098 1.00 0.00 O ATOM 314 CB ASP A 23 -17.040 -1.943 -1.304 1.00 0.00 C ATOM 315 CG ASP A 23 -17.887 -3.168 -1.022 1.00 0.00 C ATOM 316 OD1 ASP A 23 -17.310 -4.229 -0.703 1.00 0.00 O ATOM 317 OD2 ASP A 23 -19.129 -3.067 -1.121 1.00 0.00 O ATOM 0 H ASP A 23 -15.300 -0.263 -1.942 1.00 0.00 H new ATOM 0 HA ASP A 23 -15.457 -3.143 -2.128 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -16.565 -1.613 -0.380 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -17.683 -1.130 -1.640 1.00 0.00 H new ATOM 322 N LEU A 24 -16.592 -1.248 -4.500 1.00 0.00 N ATOM 323 CA LEU A 24 -17.178 -1.243 -5.837 1.00 0.00 C ATOM 324 C LEU A 24 -16.112 -1.454 -6.910 1.00 0.00 C ATOM 325 O LEU A 24 -16.323 -1.127 -8.077 1.00 0.00 O ATOM 326 CB LEU A 24 -17.914 0.075 -6.088 1.00 0.00 C ATOM 327 CG LEU A 24 -18.696 0.619 -4.892 1.00 0.00 C ATOM 328 CD1 LEU A 24 -18.799 2.134 -4.967 1.00 0.00 C ATOM 329 CD2 LEU A 24 -20.080 -0.010 -4.831 1.00 0.00 C ATOM 0 H LEU A 24 -16.180 -0.359 -4.217 1.00 0.00 H new ATOM 0 HA LEU A 24 -17.887 -2.069 -5.893 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -17.187 0.826 -6.399 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -18.604 -0.065 -6.920 1.00 0.00 H new ATOM 0 HG LEU A 24 -18.159 0.357 -3.980 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -19.359 2.504 -4.108 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -17.799 2.567 -4.962 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -19.313 2.419 -5.885 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -20.623 0.388 -3.974 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -20.626 0.222 -5.746 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -19.984 -1.091 -4.729 1.00 0.00 H new ATOM 341 N LEU A 25 -14.968 -2.003 -6.510 1.00 0.00 N ATOM 342 CA LEU A 25 -13.876 -2.255 -7.445 1.00 0.00 C ATOM 343 C LEU A 25 -13.931 -3.687 -7.970 1.00 0.00 C ATOM 344 O LEU A 25 -14.817 -4.459 -7.606 1.00 0.00 O ATOM 345 CB LEU A 25 -12.527 -1.999 -6.771 1.00 0.00 C ATOM 346 CG LEU A 25 -12.088 -0.533 -6.734 1.00 0.00 C ATOM 347 CD1 LEU A 25 -10.700 -0.407 -6.125 1.00 0.00 C ATOM 348 CD2 LEU A 25 -12.113 0.065 -8.133 1.00 0.00 C ATOM 0 H LEU A 25 -14.774 -2.281 -5.548 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.988 -1.572 -8.287 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -12.572 -2.375 -5.749 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.763 -2.578 -7.290 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.789 0.021 -6.109 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.404 0.642 -6.107 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.712 -0.798 -5.108 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.987 -0.974 -6.723 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -11.798 1.108 -8.089 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.434 -0.492 -8.779 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.125 0.008 -8.535 1.00 0.00 H new ATOM 360 N ASP A 26 -12.977 -4.032 -8.829 1.00 0.00 N ATOM 361 CA ASP A 26 -12.915 -5.370 -9.405 1.00 0.00 C ATOM 362 C ASP A 26 -11.692 -6.126 -8.898 1.00 0.00 C ATOM 363 O ASP A 26 -10.902 -5.593 -8.117 1.00 0.00 O ATOM 364 CB ASP A 26 -12.880 -5.289 -10.933 1.00 0.00 C ATOM 365 CG ASP A 26 -14.259 -5.097 -11.534 1.00 0.00 C ATOM 366 OD1 ASP A 26 -15.016 -6.087 -11.609 1.00 0.00 O ATOM 367 OD2 ASP A 26 -14.582 -3.957 -11.928 1.00 0.00 O ATOM 0 H ASP A 26 -12.237 -3.404 -9.141 1.00 0.00 H new ATOM 0 HA ASP A 26 -13.809 -5.912 -9.096 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -12.237 -4.463 -11.236 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -12.436 -6.201 -11.332 1.00 0.00 H new ATOM 372 N SER A 27 -11.542 -7.368 -9.344 1.00 0.00 N ATOM 373 CA SER A 27 -10.414 -8.196 -8.934 1.00 0.00 C ATOM 374 C SER A 27 -9.099 -7.622 -9.453 1.00 0.00 C ATOM 375 O SER A 27 -8.053 -7.771 -8.820 1.00 0.00 O ATOM 376 CB SER A 27 -10.595 -9.627 -9.444 1.00 0.00 C ATOM 377 OG SER A 27 -11.685 -10.264 -8.800 1.00 0.00 O ATOM 0 H SER A 27 -12.187 -7.824 -9.989 1.00 0.00 H new ATOM 0 HA SER A 27 -10.380 -8.206 -7.845 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.762 -9.614 -10.521 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.682 -10.197 -9.270 1.00 0.00 H new ATOM 0 HG SER A 27 -11.781 -11.176 -9.145 1.00 0.00 H new ATOM 383 N SER A 28 -9.160 -6.966 -10.607 1.00 0.00 N ATOM 384 CA SER A 28 -7.973 -6.369 -11.210 1.00 0.00 C ATOM 385 C SER A 28 -7.546 -5.119 -10.448 1.00 0.00 C ATOM 386 O SER A 28 -6.355 -4.875 -10.255 1.00 0.00 O ATOM 387 CB SER A 28 -8.240 -6.022 -12.675 1.00 0.00 C ATOM 388 OG SER A 28 -9.074 -6.991 -13.286 1.00 0.00 O ATOM 0 H SER A 28 -10.018 -6.834 -11.143 1.00 0.00 H new ATOM 0 HA SER A 28 -7.164 -7.097 -11.158 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.710 -5.041 -12.739 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.295 -5.959 -13.215 1.00 0.00 H new ATOM 0 HG SER A 28 -9.231 -6.745 -14.222 1.00 0.00 H new ATOM 394 N GLN A 29 -8.526 -4.329 -10.019 1.00 0.00 N ATOM 395 CA GLN A 29 -8.250 -3.104 -9.279 1.00 0.00 C ATOM 396 C GLN A 29 -7.776 -3.418 -7.864 1.00 0.00 C ATOM 397 O GLN A 29 -6.804 -2.838 -7.380 1.00 0.00 O ATOM 398 CB GLN A 29 -9.501 -2.223 -9.225 1.00 0.00 C ATOM 399 CG GLN A 29 -10.175 -2.041 -10.575 1.00 0.00 C ATOM 400 CD GLN A 29 -9.622 -0.860 -11.348 1.00 0.00 C ATOM 401 OE1 GLN A 29 -8.780 -1.022 -12.232 1.00 0.00 O ATOM 402 NE2 GLN A 29 -10.094 0.337 -11.020 1.00 0.00 N ATOM 0 H GLN A 29 -9.517 -4.516 -10.171 1.00 0.00 H new ATOM 0 HA GLN A 29 -7.457 -2.567 -9.799 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.215 -2.662 -8.528 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.229 -1.245 -8.829 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.048 -2.948 -11.165 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.246 -1.904 -10.427 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.791 0.425 -10.281 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.759 1.168 -11.507 1.00 0.00 H new ATOM 411 N LYS A 30 -8.470 -4.340 -7.206 1.00 0.00 N ATOM 412 CA LYS A 30 -8.123 -4.735 -5.847 1.00 0.00 C ATOM 413 C LYS A 30 -6.707 -5.301 -5.787 1.00 0.00 C ATOM 414 O LYS A 30 -6.036 -5.213 -4.758 1.00 0.00 O ATOM 415 CB LYS A 30 -9.124 -5.769 -5.328 1.00 0.00 C ATOM 416 CG LYS A 30 -10.169 -5.186 -4.390 1.00 0.00 C ATOM 417 CD LYS A 30 -11.181 -6.236 -3.961 1.00 0.00 C ATOM 418 CE LYS A 30 -12.481 -5.599 -3.496 1.00 0.00 C ATOM 419 NZ LYS A 30 -13.216 -6.473 -2.540 1.00 0.00 N ATOM 0 H LYS A 30 -9.278 -4.828 -7.593 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.163 -3.849 -5.214 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.627 -6.233 -6.176 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.582 -6.559 -4.808 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.678 -4.771 -3.510 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.685 -4.363 -4.885 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.382 -6.910 -4.793 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.762 -6.839 -3.156 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.267 -4.641 -3.022 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.113 -5.393 -4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.096 -6.003 -2.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.443 -7.377 -3.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.623 -6.649 -1.704 1.00 0.00 H new ATOM 433 N ARG A 31 -6.259 -5.885 -6.894 1.00 0.00 N ATOM 434 CA ARG A 31 -4.924 -6.467 -6.963 1.00 0.00 C ATOM 435 C ARG A 31 -3.888 -5.421 -7.364 1.00 0.00 C ATOM 436 O ARG A 31 -2.822 -5.325 -6.756 1.00 0.00 O ATOM 437 CB ARG A 31 -4.903 -7.628 -7.960 1.00 0.00 C ATOM 438 CG ARG A 31 -3.635 -8.463 -7.895 1.00 0.00 C ATOM 439 CD ARG A 31 -3.436 -9.275 -9.165 1.00 0.00 C ATOM 440 NE ARG A 31 -2.919 -10.613 -8.885 1.00 0.00 N ATOM 441 CZ ARG A 31 -1.645 -10.870 -8.600 1.00 0.00 C ATOM 442 NH1 ARG A 31 -0.755 -9.886 -8.558 1.00 0.00 N ATOM 443 NH2 ARG A 31 -1.258 -12.116 -8.358 1.00 0.00 N ATOM 0 H ARG A 31 -6.801 -5.968 -7.754 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.669 -6.840 -5.971 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.762 -8.272 -7.773 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -5.016 -7.231 -8.969 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.776 -7.810 -7.741 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.683 -9.134 -7.037 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.385 -9.357 -9.695 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.746 -8.751 -9.826 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.573 -11.395 -8.909 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.046 -8.927 -8.745 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.220 -10.089 -8.339 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.937 -12.876 -8.391 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.281 -12.313 -8.140 1.00 0.00 H new ATOM 457 N LEU A 32 -4.209 -4.639 -8.390 1.00 0.00 N ATOM 458 CA LEU A 32 -3.306 -3.602 -8.872 1.00 0.00 C ATOM 459 C LEU A 32 -3.016 -2.581 -7.778 1.00 0.00 C ATOM 460 O LEU A 32 -1.893 -2.091 -7.652 1.00 0.00 O ATOM 461 CB LEU A 32 -3.907 -2.906 -10.092 1.00 0.00 C ATOM 462 CG LEU A 32 -3.709 -3.642 -11.417 1.00 0.00 C ATOM 463 CD1 LEU A 32 -4.892 -3.402 -12.343 1.00 0.00 C ATOM 464 CD2 LEU A 32 -2.411 -3.206 -12.079 1.00 0.00 C ATOM 0 H LEU A 32 -5.088 -4.705 -8.903 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.366 -4.075 -9.157 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.976 -2.771 -9.925 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.469 -1.911 -10.177 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.647 -4.711 -11.213 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.733 -3.934 -13.281 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.804 -3.765 -11.870 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.987 -2.335 -12.542 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.286 -3.740 -13.021 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.443 -2.134 -12.271 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.573 -3.432 -11.420 1.00 0.00 H new ATOM 476 N TYR A 33 -4.035 -2.267 -6.988 1.00 0.00 N ATOM 477 CA TYR A 33 -3.893 -1.307 -5.901 1.00 0.00 C ATOM 478 C TYR A 33 -3.041 -1.884 -4.777 1.00 0.00 C ATOM 479 O TYR A 33 -2.396 -1.147 -4.031 1.00 0.00 O ATOM 480 CB TYR A 33 -5.268 -0.912 -5.361 1.00 0.00 C ATOM 481 CG TYR A 33 -5.223 0.197 -4.334 1.00 0.00 C ATOM 482 CD1 TYR A 33 -4.802 -0.053 -3.034 1.00 0.00 C ATOM 483 CD2 TYR A 33 -5.600 1.492 -4.664 1.00 0.00 C ATOM 484 CE1 TYR A 33 -4.759 0.958 -2.091 1.00 0.00 C ATOM 485 CE2 TYR A 33 -5.560 2.508 -3.729 1.00 0.00 C ATOM 486 CZ TYR A 33 -5.139 2.236 -2.443 1.00 0.00 C ATOM 487 OH TYR A 33 -5.098 3.244 -1.509 1.00 0.00 O ATOM 0 H TYR A 33 -4.970 -2.664 -7.080 1.00 0.00 H new ATOM 0 HA TYR A 33 -3.395 -0.420 -6.293 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -5.899 -0.599 -6.193 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.739 -1.788 -4.916 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.503 -1.053 -2.755 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -5.930 1.709 -5.669 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.430 0.748 -1.084 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -5.857 3.510 -4.003 1.00 0.00 H new ATOM 0 HH TYR A 33 -5.396 4.082 -1.919 1.00 0.00 H new ATOM 497 N GLU A 34 -3.044 -3.208 -4.661 1.00 0.00 N ATOM 498 CA GLU A 34 -2.271 -3.887 -3.628 1.00 0.00 C ATOM 499 C GLU A 34 -0.825 -4.086 -4.071 1.00 0.00 C ATOM 500 O GLU A 34 0.089 -4.116 -3.245 1.00 0.00 O ATOM 501 CB GLU A 34 -2.907 -5.239 -3.293 1.00 0.00 C ATOM 502 CG GLU A 34 -3.851 -5.189 -2.104 1.00 0.00 C ATOM 503 CD GLU A 34 -3.672 -6.368 -1.168 1.00 0.00 C ATOM 504 OE1 GLU A 34 -3.272 -7.450 -1.645 1.00 0.00 O ATOM 505 OE2 GLU A 34 -3.932 -6.208 0.044 1.00 0.00 O ATOM 0 H GLU A 34 -3.573 -3.832 -5.270 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.274 -3.261 -2.736 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.453 -5.600 -4.165 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.117 -5.962 -3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.686 -4.263 -1.552 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.880 -5.167 -2.462 1.00 0.00 H new ATOM 512 N GLU A 35 -0.624 -4.224 -5.377 1.00 0.00 N ATOM 513 CA GLU A 35 0.711 -4.423 -5.928 1.00 0.00 C ATOM 514 C GLU A 35 1.626 -3.253 -5.578 1.00 0.00 C ATOM 515 O GLU A 35 2.717 -3.445 -5.042 1.00 0.00 O ATOM 516 CB GLU A 35 0.638 -4.590 -7.448 1.00 0.00 C ATOM 517 CG GLU A 35 0.110 -5.947 -7.884 1.00 0.00 C ATOM 518 CD GLU A 35 1.134 -7.051 -7.721 1.00 0.00 C ATOM 519 OE1 GLU A 35 2.133 -7.051 -8.471 1.00 0.00 O ATOM 520 OE2 GLU A 35 0.939 -7.918 -6.843 1.00 0.00 O ATOM 0 H GLU A 35 -1.369 -4.202 -6.074 1.00 0.00 H new ATOM 0 HA GLU A 35 1.126 -5.330 -5.488 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.002 -3.810 -7.861 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.632 -4.443 -7.870 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.778 -6.191 -7.301 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.199 -5.894 -8.928 1.00 0.00 H new ATOM 527 N VAL A 36 1.175 -2.042 -5.886 1.00 0.00 N ATOM 528 CA VAL A 36 1.954 -0.842 -5.604 1.00 0.00 C ATOM 529 C VAL A 36 1.995 -0.551 -4.108 1.00 0.00 C ATOM 530 O VAL A 36 2.995 -0.059 -3.588 1.00 0.00 O ATOM 531 CB VAL A 36 1.383 0.385 -6.339 1.00 0.00 C ATOM 532 CG1 VAL A 36 1.499 0.207 -7.845 1.00 0.00 C ATOM 533 CG2 VAL A 36 -0.063 0.626 -5.930 1.00 0.00 C ATOM 0 H VAL A 36 0.274 -1.865 -6.331 1.00 0.00 H new ATOM 0 HA VAL A 36 2.966 -1.032 -5.962 1.00 0.00 H new ATOM 0 HB VAL A 36 1.966 1.261 -6.056 1.00 0.00 H new ATOM 0 HG11 VAL A 36 1.090 1.084 -8.348 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.548 0.088 -8.118 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.942 -0.679 -8.151 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.450 1.497 -6.459 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.663 -0.248 -6.182 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.113 0.802 -4.856 1.00 0.00 H new ATOM 543 N MET A 37 0.899 -0.858 -3.420 1.00 0.00 N ATOM 544 CA MET A 37 0.809 -0.629 -1.983 1.00 0.00 C ATOM 545 C MET A 37 1.837 -1.468 -1.232 1.00 0.00 C ATOM 546 O MET A 37 2.398 -1.031 -0.227 1.00 0.00 O ATOM 547 CB MET A 37 -0.598 -0.955 -1.481 1.00 0.00 C ATOM 548 CG MET A 37 -1.530 0.245 -1.459 1.00 0.00 C ATOM 549 SD MET A 37 -1.703 0.961 0.186 1.00 0.00 S ATOM 550 CE MET A 37 -2.900 -0.152 0.918 1.00 0.00 C ATOM 0 H MET A 37 0.061 -1.266 -3.835 1.00 0.00 H new ATOM 0 HA MET A 37 1.020 0.424 -1.795 1.00 0.00 H new ATOM 0 HB2 MET A 37 -1.031 -1.729 -2.115 1.00 0.00 H new ATOM 0 HB3 MET A 37 -0.529 -1.369 -0.475 1.00 0.00 H new ATOM 0 HG2 MET A 37 -1.154 1.005 -2.144 1.00 0.00 H new ATOM 0 HG3 MET A 37 -2.512 -0.056 -1.825 1.00 0.00 H new ATOM 0 HE1 MET A 37 -3.750 0.421 1.289 1.00 0.00 H new ATOM 0 HE2 MET A 37 -3.242 -0.864 0.167 1.00 0.00 H new ATOM 0 HE3 MET A 37 -2.437 -0.691 1.745 1.00 0.00 H new ATOM 560 N LEU A 38 2.079 -2.678 -1.725 1.00 0.00 N ATOM 561 CA LEU A 38 3.039 -3.582 -1.101 1.00 0.00 C ATOM 562 C LEU A 38 4.457 -3.033 -1.213 1.00 0.00 C ATOM 563 O LEU A 38 5.252 -3.144 -0.280 1.00 0.00 O ATOM 564 CB LEU A 38 2.961 -4.966 -1.747 1.00 0.00 C ATOM 565 CG LEU A 38 1.700 -5.765 -1.414 1.00 0.00 C ATOM 566 CD1 LEU A 38 1.379 -6.746 -2.531 1.00 0.00 C ATOM 567 CD2 LEU A 38 1.868 -6.497 -0.091 1.00 0.00 C ATOM 0 H LEU A 38 1.623 -3.056 -2.556 1.00 0.00 H new ATOM 0 HA LEU A 38 2.786 -3.668 -0.044 1.00 0.00 H new ATOM 0 HB2 LEU A 38 3.024 -4.849 -2.829 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.832 -5.544 -1.438 1.00 0.00 H new ATOM 0 HG LEU A 38 0.866 -5.069 -1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.479 -7.305 -2.276 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.216 -6.199 -3.460 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.212 -7.437 -2.659 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.962 -7.060 0.131 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.713 -7.182 -0.159 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.049 -5.774 0.704 1.00 0.00 H new ATOM 579 N GLU A 39 4.769 -2.441 -2.361 1.00 0.00 N ATOM 580 CA GLU A 39 6.093 -1.875 -2.594 1.00 0.00 C ATOM 581 C GLU A 39 6.344 -0.684 -1.674 1.00 0.00 C ATOM 582 O GLU A 39 7.478 -0.428 -1.268 1.00 0.00 O ATOM 583 CB GLU A 39 6.239 -1.450 -4.058 1.00 0.00 C ATOM 584 CG GLU A 39 7.187 -2.332 -4.855 1.00 0.00 C ATOM 585 CD GLU A 39 7.534 -1.741 -6.208 1.00 0.00 C ATOM 586 OE1 GLU A 39 6.629 -1.646 -7.064 1.00 0.00 O ATOM 587 OE2 GLU A 39 8.710 -1.372 -6.411 1.00 0.00 O ATOM 0 H GLU A 39 4.123 -2.341 -3.144 1.00 0.00 H new ATOM 0 HA GLU A 39 6.835 -2.642 -2.373 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.257 -1.465 -4.532 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.596 -0.421 -4.095 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.103 -2.484 -4.284 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.733 -3.313 -4.997 1.00 0.00 H new ATOM 594 N THR A 40 5.278 0.041 -1.350 1.00 0.00 N ATOM 595 CA THR A 40 5.382 1.205 -0.479 1.00 0.00 C ATOM 596 C THR A 40 4.879 0.882 0.926 1.00 0.00 C ATOM 597 O THR A 40 4.150 1.668 1.532 1.00 0.00 O ATOM 598 CB THR A 40 4.588 2.376 -1.062 1.00 0.00 C ATOM 599 OG1 THR A 40 4.589 2.325 -2.478 1.00 0.00 O ATOM 600 CG2 THR A 40 5.129 3.728 -0.651 1.00 0.00 C ATOM 0 H THR A 40 4.333 -0.157 -1.678 1.00 0.00 H new ATOM 0 HA THR A 40 6.433 1.485 -0.412 1.00 0.00 H new ATOM 0 HB THR A 40 3.579 2.270 -0.663 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.958 1.640 -2.781 1.00 0.00 H new ATOM 0 HG21 THR A 40 4.521 4.514 -1.098 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.097 3.818 0.435 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.159 3.827 -0.993 1.00 0.00 H new ATOM 608 N TYR A 41 5.275 -0.279 1.437 1.00 0.00 N ATOM 609 CA TYR A 41 4.865 -0.706 2.770 1.00 0.00 C ATOM 610 C TYR A 41 5.786 -1.799 3.300 1.00 0.00 C ATOM 611 O TYR A 41 6.206 -1.762 4.457 1.00 0.00 O ATOM 612 CB TYR A 41 3.420 -1.206 2.745 1.00 0.00 C ATOM 613 CG TYR A 41 2.684 -1.000 4.052 1.00 0.00 C ATOM 614 CD1 TYR A 41 3.069 -1.678 5.201 1.00 0.00 C ATOM 615 CD2 TYR A 41 1.608 -0.125 4.134 1.00 0.00 C ATOM 616 CE1 TYR A 41 2.400 -1.492 6.396 1.00 0.00 C ATOM 617 CE2 TYR A 41 0.935 0.066 5.325 1.00 0.00 C ATOM 618 CZ TYR A 41 1.335 -0.619 6.453 1.00 0.00 C ATOM 619 OH TYR A 41 0.666 -0.431 7.641 1.00 0.00 O ATOM 0 H TYR A 41 5.879 -0.941 0.949 1.00 0.00 H new ATOM 0 HA TYR A 41 4.933 0.154 3.437 1.00 0.00 H new ATOM 0 HB2 TYR A 41 2.881 -0.692 1.949 1.00 0.00 H new ATOM 0 HB3 TYR A 41 3.416 -2.268 2.499 1.00 0.00 H new ATOM 0 HD1 TYR A 41 3.904 -2.361 5.160 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.293 0.414 3.253 1.00 0.00 H new ATOM 0 HE1 TYR A 41 2.710 -2.028 7.281 1.00 0.00 H new ATOM 0 HE2 TYR A 41 0.099 0.749 5.373 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.058 0.217 7.510 1.00 0.00 H new ATOM 629 N GLN A 42 6.095 -2.771 2.450 1.00 0.00 N ATOM 630 CA GLN A 42 6.967 -3.876 2.834 1.00 0.00 C ATOM 631 C GLN A 42 8.435 -3.467 2.758 1.00 0.00 C ATOM 632 O GLN A 42 9.279 -4.015 3.467 1.00 0.00 O ATOM 633 CB GLN A 42 6.716 -5.090 1.938 1.00 0.00 C ATOM 634 CG GLN A 42 7.048 -6.416 2.603 1.00 0.00 C ATOM 635 CD GLN A 42 5.810 -7.209 2.975 1.00 0.00 C ATOM 636 OE1 GLN A 42 5.614 -7.567 4.137 1.00 0.00 O ATOM 637 NE2 GLN A 42 4.968 -7.489 1.988 1.00 0.00 N ATOM 0 H GLN A 42 5.755 -2.817 1.490 1.00 0.00 H new ATOM 0 HA GLN A 42 6.737 -4.142 3.866 1.00 0.00 H new ATOM 0 HB2 GLN A 42 5.669 -5.097 1.635 1.00 0.00 H new ATOM 0 HB3 GLN A 42 7.310 -4.990 1.030 1.00 0.00 H new ATOM 0 HG2 GLN A 42 7.667 -7.010 1.931 1.00 0.00 H new ATOM 0 HG3 GLN A 42 7.639 -6.230 3.500 1.00 0.00 H new ATOM 0 HE21 GLN A 42 5.170 -7.172 1.040 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.119 -8.021 2.178 1.00 0.00 H new ATOM 646 N ASN A 43 8.734 -2.502 1.892 1.00 0.00 N ATOM 647 CA ASN A 43 10.102 -2.024 1.726 1.00 0.00 C ATOM 648 C ASN A 43 10.333 -0.748 2.530 1.00 0.00 C ATOM 649 O ASN A 43 11.139 0.101 2.147 1.00 0.00 O ATOM 650 CB ASN A 43 10.397 -1.769 0.247 1.00 0.00 C ATOM 651 CG ASN A 43 10.314 -3.033 -0.585 1.00 0.00 C ATOM 652 OD1 ASN A 43 11.325 -3.540 -1.068 1.00 0.00 O ATOM 653 ND2 ASN A 43 9.103 -3.549 -0.755 1.00 0.00 N ATOM 0 H ASN A 43 8.049 -2.037 1.296 1.00 0.00 H new ATOM 0 HA ASN A 43 10.779 -2.794 2.098 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.690 -1.035 -0.140 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.392 -1.336 0.147 1.00 0.00 H new ATOM 0 HD21 ASN A 43 8.984 -4.400 -1.305 1.00 0.00 H new ATOM 0 HD22 ASN A 43 8.292 -3.095 -0.336 1.00 0.00 H new ATOM 660 N LEU A 44 9.623 -0.620 3.645 1.00 0.00 N ATOM 661 CA LEU A 44 9.752 0.552 4.503 1.00 0.00 C ATOM 662 C LEU A 44 10.840 0.343 5.552 1.00 0.00 C ATOM 663 O LEU A 44 11.553 1.278 5.915 1.00 0.00 O ATOM 664 CB LEU A 44 8.417 0.858 5.187 1.00 0.00 C ATOM 665 CG LEU A 44 7.297 1.311 4.249 1.00 0.00 C ATOM 666 CD1 LEU A 44 6.056 1.687 5.043 1.00 0.00 C ATOM 667 CD2 LEU A 44 7.758 2.479 3.392 1.00 0.00 C ATOM 0 H LEU A 44 8.952 -1.313 3.976 1.00 0.00 H new ATOM 0 HA LEU A 44 10.035 1.399 3.879 1.00 0.00 H new ATOM 0 HB2 LEU A 44 8.086 -0.034 5.719 1.00 0.00 H new ATOM 0 HB3 LEU A 44 8.579 1.634 5.935 1.00 0.00 H new ATOM 0 HG LEU A 44 7.044 0.481 3.589 1.00 0.00 H new ATOM 0 HD11 LEU A 44 5.270 2.007 4.359 1.00 0.00 H new ATOM 0 HD12 LEU A 44 5.713 0.823 5.612 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.295 2.501 5.727 1.00 0.00 H new ATOM 0 HD21 LEU A 44 6.948 2.787 2.731 1.00 0.00 H new ATOM 0 HD22 LEU A 44 8.039 3.313 4.035 1.00 0.00 H new ATOM 0 HD23 LEU A 44 8.618 2.175 2.795 1.00 0.00 H new ATOM 679 N THR A 45 10.961 -0.892 6.035 1.00 0.00 N ATOM 680 CA THR A 45 11.964 -1.230 7.043 1.00 0.00 C ATOM 681 C THR A 45 11.613 -0.635 8.407 1.00 0.00 C ATOM 682 O THR A 45 12.411 -0.697 9.342 1.00 0.00 O ATOM 683 CB THR A 45 13.344 -0.739 6.607 1.00 0.00 C ATOM 684 OG1 THR A 45 13.564 -1.011 5.234 1.00 0.00 O ATOM 685 CG2 THR A 45 14.478 -1.368 7.388 1.00 0.00 C ATOM 0 H THR A 45 10.376 -1.676 5.744 1.00 0.00 H new ATOM 0 HA THR A 45 11.979 -2.316 7.138 1.00 0.00 H new ATOM 0 HB THR A 45 13.342 0.334 6.801 1.00 0.00 H new ATOM 0 HG1 THR A 45 14.452 -0.687 4.975 1.00 0.00 H new ATOM 0 HG21 THR A 45 15.429 -0.976 7.028 1.00 0.00 H new ATOM 0 HG22 THR A 45 14.365 -1.132 8.446 1.00 0.00 H new ATOM 0 HG23 THR A 45 14.457 -2.449 7.253 1.00 0.00 H new ATOM 693 N ASP A 46 10.419 -0.058 8.518 1.00 0.00 N ATOM 694 CA ASP A 46 9.976 0.543 9.770 1.00 0.00 C ATOM 695 C ASP A 46 8.461 0.450 9.912 1.00 0.00 C ATOM 696 O ASP A 46 7.744 1.420 9.664 1.00 0.00 O ATOM 697 CB ASP A 46 10.419 2.006 9.843 1.00 0.00 C ATOM 698 CG ASP A 46 10.717 2.450 11.262 1.00 0.00 C ATOM 699 OD1 ASP A 46 11.876 2.294 11.701 1.00 0.00 O ATOM 700 OD2 ASP A 46 9.793 2.953 11.932 1.00 0.00 O ATOM 0 H ASP A 46 9.743 0.005 7.757 1.00 0.00 H new ATOM 0 HA ASP A 46 10.434 -0.009 10.591 1.00 0.00 H new ATOM 0 HB2 ASP A 46 11.308 2.145 9.228 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.638 2.640 9.423 1.00 0.00 H new ATOM 705 N ILE A 47 7.979 -0.723 10.311 1.00 0.00 N ATOM 706 CA ILE A 47 6.548 -0.944 10.485 1.00 0.00 C ATOM 707 C ILE A 47 6.233 -1.397 11.907 1.00 0.00 C ATOM 708 O ILE A 47 5.320 -2.192 12.129 1.00 0.00 O ATOM 709 CB ILE A 47 6.015 -1.996 9.493 1.00 0.00 C ATOM 710 CG1 ILE A 47 6.551 -1.722 8.086 1.00 0.00 C ATOM 711 CG2 ILE A 47 4.494 -2.005 9.495 1.00 0.00 C ATOM 712 CD1 ILE A 47 6.317 -2.861 7.118 1.00 0.00 C ATOM 0 H ILE A 47 8.559 -1.536 10.520 1.00 0.00 H new ATOM 0 HA ILE A 47 6.055 0.008 10.290 1.00 0.00 H new ATOM 0 HB ILE A 47 6.364 -2.979 9.808 1.00 0.00 H new ATOM 0 HG12 ILE A 47 6.079 -0.821 7.695 1.00 0.00 H new ATOM 0 HG13 ILE A 47 7.621 -1.521 8.146 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.134 -2.753 8.789 1.00 0.00 H new ATOM 0 HG22 ILE A 47 4.133 -2.246 10.495 1.00 0.00 H new ATOM 0 HG23 ILE A 47 4.124 -1.022 9.202 1.00 0.00 H new ATOM 0 HD11 ILE A 47 6.722 -2.597 6.141 1.00 0.00 H new ATOM 0 HD12 ILE A 47 6.813 -3.759 7.486 1.00 0.00 H new ATOM 0 HD13 ILE A 47 5.247 -3.048 7.028 1.00 0.00 H new ATOM 724 N GLY A 48 6.995 -0.885 12.868 1.00 0.00 N ATOM 725 CA GLY A 48 6.781 -1.249 14.257 1.00 0.00 C ATOM 726 C GLY A 48 5.418 -0.823 14.766 1.00 0.00 C ATOM 727 O GLY A 48 5.063 0.354 14.698 1.00 0.00 O ATOM 0 H GLY A 48 7.756 -0.225 12.710 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.885 -2.329 14.366 1.00 0.00 H new ATOM 0 HA3 GLY A 48 7.555 -0.790 14.873 1.00 0.00 H new ATOM 731 N TYR A 49 4.654 -1.781 15.281 1.00 0.00 N ATOM 732 CA TYR A 49 3.323 -1.499 15.804 1.00 0.00 C ATOM 733 C TYR A 49 3.337 -1.453 17.329 1.00 0.00 C ATOM 734 O TYR A 49 3.880 -2.345 17.981 1.00 0.00 O ATOM 735 CB TYR A 49 2.328 -2.556 15.322 1.00 0.00 C ATOM 736 CG TYR A 49 1.529 -2.130 14.112 1.00 0.00 C ATOM 737 CD1 TYR A 49 0.573 -1.127 14.205 1.00 0.00 C ATOM 738 CD2 TYR A 49 1.730 -2.731 12.875 1.00 0.00 C ATOM 739 CE1 TYR A 49 -0.161 -0.734 13.101 1.00 0.00 C ATOM 740 CE2 TYR A 49 1.002 -2.343 11.766 1.00 0.00 C ATOM 741 CZ TYR A 49 0.058 -1.346 11.884 1.00 0.00 C ATOM 742 OH TYR A 49 -0.669 -0.958 10.783 1.00 0.00 O ATOM 0 H TYR A 49 4.934 -2.759 15.347 1.00 0.00 H new ATOM 0 HA TYR A 49 3.012 -0.523 15.432 1.00 0.00 H new ATOM 0 HB2 TYR A 49 2.870 -3.471 15.085 1.00 0.00 H new ATOM 0 HB3 TYR A 49 1.642 -2.794 16.135 1.00 0.00 H new ATOM 0 HD1 TYR A 49 0.400 -0.646 15.156 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.467 -3.514 12.779 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -0.901 0.047 13.191 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.172 -2.819 10.812 1.00 0.00 H new ATOM 0 HH TYR A 49 -0.392 -1.486 10.005 1.00 0.00 H new ATOM 752 N ASN A 50 2.738 -0.409 17.891 1.00 0.00 N ATOM 753 CA ASN A 50 2.681 -0.246 19.339 1.00 0.00 C ATOM 754 C ASN A 50 1.243 -0.061 19.809 1.00 0.00 C ATOM 755 O ASN A 50 0.757 1.065 19.925 1.00 0.00 O ATOM 756 CB ASN A 50 3.530 0.951 19.772 1.00 0.00 C ATOM 757 CG ASN A 50 4.152 0.753 21.141 1.00 0.00 C ATOM 758 OD1 ASN A 50 5.373 0.766 21.289 1.00 0.00 O ATOM 759 ND2 ASN A 50 3.309 0.571 22.152 1.00 0.00 N ATOM 0 H ASN A 50 2.284 0.338 17.365 1.00 0.00 H new ATOM 0 HA ASN A 50 3.080 -1.151 19.798 1.00 0.00 H new ATOM 0 HB2 ASN A 50 4.319 1.118 19.038 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.910 1.848 19.784 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.668 0.435 23.097 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.303 0.568 21.983 1.00 0.00 H new ATOM 766 N TRP A 51 0.565 -1.172 20.078 1.00 0.00 N ATOM 767 CA TRP A 51 -0.820 -1.131 20.537 1.00 0.00 C ATOM 768 C TRP A 51 -0.985 -1.869 21.865 1.00 0.00 C ATOM 769 O TRP A 51 -2.100 -2.210 22.258 1.00 0.00 O ATOM 770 CB TRP A 51 -1.741 -1.748 19.484 1.00 0.00 C ATOM 771 CG TRP A 51 -1.324 -3.125 19.065 1.00 0.00 C ATOM 772 CD1 TRP A 51 -0.448 -3.448 18.071 1.00 0.00 C ATOM 773 CD2 TRP A 51 -1.766 -4.364 19.632 1.00 0.00 C ATOM 774 NE1 TRP A 51 -0.317 -4.813 17.984 1.00 0.00 N ATOM 775 CE2 TRP A 51 -1.117 -5.398 18.930 1.00 0.00 C ATOM 776 CE3 TRP A 51 -2.648 -4.700 20.663 1.00 0.00 C ATOM 777 CZ2 TRP A 51 -1.321 -6.742 19.228 1.00 0.00 C ATOM 778 CZ3 TRP A 51 -2.850 -6.036 20.958 1.00 0.00 C ATOM 779 CH2 TRP A 51 -2.188 -7.043 20.243 1.00 0.00 C ATOM 0 H TRP A 51 0.951 -2.112 19.986 1.00 0.00 H new ATOM 0 HA TRP A 51 -1.092 -0.087 20.690 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -2.757 -1.788 19.878 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -1.764 -1.101 18.607 1.00 0.00 H new ATOM 0 HD1 TRP A 51 0.067 -2.735 17.444 1.00 0.00 H new ATOM 0 HE1 TRP A 51 0.279 -5.310 17.322 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -3.162 -3.930 21.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -0.813 -7.520 18.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -3.529 -6.308 21.753 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -2.366 -8.077 20.498 1.00 0.00 H new ATOM 790 N GLN A 52 0.127 -2.112 22.552 1.00 0.00 N ATOM 791 CA GLN A 52 0.096 -2.807 23.834 1.00 0.00 C ATOM 792 C GLN A 52 0.800 -1.993 24.914 1.00 0.00 C ATOM 793 O GLN A 52 1.941 -2.279 25.278 1.00 0.00 O ATOM 794 CB GLN A 52 0.752 -4.183 23.707 1.00 0.00 C ATOM 795 CG GLN A 52 0.225 -5.004 22.541 1.00 0.00 C ATOM 796 CD GLN A 52 1.321 -5.766 21.823 1.00 0.00 C ATOM 797 OE1 GLN A 52 1.673 -6.881 22.210 1.00 0.00 O ATOM 798 NE2 GLN A 52 1.867 -5.168 20.772 1.00 0.00 N ATOM 0 H GLN A 52 1.060 -1.838 22.243 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.947 -2.934 24.124 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.828 -4.054 23.592 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.594 -4.738 24.632 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.523 -5.708 22.906 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.277 -4.344 21.834 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.544 -4.243 20.487 1.00 0.00 H new ATOM 0 HE22 GLN A 52 2.609 -5.633 20.249 1.00 0.00 H new ATOM 807 N ASP A 53 0.112 -0.975 25.423 1.00 0.00 N ATOM 808 CA ASP A 53 0.672 -0.119 26.463 1.00 0.00 C ATOM 809 C ASP A 53 -0.332 0.091 27.593 1.00 0.00 C ATOM 810 O ASP A 53 -0.337 1.135 28.245 1.00 0.00 O ATOM 811 CB ASP A 53 1.083 1.231 25.874 1.00 0.00 C ATOM 812 CG ASP A 53 -0.027 1.873 25.066 1.00 0.00 C ATOM 813 OD1 ASP A 53 -0.914 2.508 25.675 1.00 0.00 O ATOM 814 OD2 ASP A 53 -0.011 1.741 23.823 1.00 0.00 O ATOM 0 H ASP A 53 -0.833 -0.723 25.132 1.00 0.00 H new ATOM 0 HA ASP A 53 1.554 -0.614 26.871 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.375 1.902 26.681 1.00 0.00 H new ATOM 0 HB3 ASP A 53 1.959 1.096 25.239 1.00 0.00 H new ATOM 819 N HIS A 54 -1.180 -0.908 27.819 1.00 0.00 N ATOM 820 CA HIS A 54 -2.188 -0.832 28.870 1.00 0.00 C ATOM 821 C HIS A 54 -3.122 0.352 28.645 1.00 0.00 C ATOM 822 O HIS A 54 -2.989 1.083 27.663 1.00 0.00 O ATOM 823 CB HIS A 54 -1.517 -0.715 30.240 1.00 0.00 C ATOM 824 CG HIS A 54 -0.545 -1.818 30.526 1.00 0.00 C ATOM 825 ND1 HIS A 54 -0.466 -2.454 31.747 1.00 0.00 N ATOM 826 CD2 HIS A 54 0.393 -2.397 29.740 1.00 0.00 C ATOM 827 CE1 HIS A 54 0.480 -3.375 31.700 1.00 0.00 C ATOM 828 NE2 HIS A 54 1.014 -3.362 30.493 1.00 0.00 N ATOM 0 H HIS A 54 -1.189 -1.779 27.288 1.00 0.00 H new ATOM 0 HA HIS A 54 -2.779 -1.747 28.839 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -0.997 0.241 30.301 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -2.286 -0.709 31.013 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.612 -2.146 28.713 1.00 0.00 H new ATOM 0 HE1 HIS A 54 0.767 -4.028 32.511 1.00 0.00 H new ATOM 0 HE2 HIS A 54 1.767 -3.971 30.172 1.00 0.00 H new ATOM 836 N HIS A 55 -4.066 0.536 29.562 1.00 0.00 N ATOM 837 CA HIS A 55 -5.023 1.633 29.464 1.00 0.00 C ATOM 838 C HIS A 55 -4.399 2.941 29.940 1.00 0.00 C ATOM 839 O HIS A 55 -4.522 3.310 31.108 1.00 0.00 O ATOM 840 CB HIS A 55 -6.276 1.318 30.285 1.00 0.00 C ATOM 841 CG HIS A 55 -7.506 1.128 29.452 1.00 0.00 C ATOM 842 ND1 HIS A 55 -7.767 -0.029 28.749 1.00 0.00 N ATOM 843 CD2 HIS A 55 -8.549 1.956 29.212 1.00 0.00 C ATOM 844 CE1 HIS A 55 -8.918 0.096 28.112 1.00 0.00 C ATOM 845 NE2 HIS A 55 -9.412 1.291 28.377 1.00 0.00 N ATOM 0 H HIS A 55 -4.189 -0.060 30.381 1.00 0.00 H new ATOM 0 HA HIS A 55 -5.305 1.747 28.417 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -6.100 0.415 30.869 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -6.449 2.128 30.994 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -8.678 2.954 29.604 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -9.376 -0.652 27.482 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -10.293 1.661 28.019 1.00 0.00 H new ATOM 853 N ILE A 56 -3.732 3.640 29.027 1.00 0.00 N ATOM 854 CA ILE A 56 -3.091 4.907 29.354 1.00 0.00 C ATOM 855 C ILE A 56 -4.124 5.951 29.771 1.00 0.00 C ATOM 856 O ILE A 56 -4.997 6.323 28.988 1.00 0.00 O ATOM 857 CB ILE A 56 -2.264 5.440 28.163 1.00 0.00 C ATOM 858 CG1 ILE A 56 -1.370 6.604 28.603 1.00 0.00 C ATOM 859 CG2 ILE A 56 -3.171 5.844 27.007 1.00 0.00 C ATOM 860 CD1 ILE A 56 -2.122 7.885 28.876 1.00 0.00 C ATOM 0 H ILE A 56 -3.622 3.350 28.055 1.00 0.00 H new ATOM 0 HA ILE A 56 -2.418 4.722 30.191 1.00 0.00 H new ATOM 0 HB ILE A 56 -1.618 4.637 27.809 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -0.829 6.313 29.503 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -0.625 6.790 27.829 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -2.564 6.216 26.181 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -3.745 4.979 26.675 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -3.854 6.627 27.337 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -1.420 8.661 29.182 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -2.641 8.202 27.972 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.848 7.718 29.672 1.00 0.00 H new ATOM 872 N GLU A 57 -4.017 6.420 31.010 1.00 0.00 N ATOM 873 CA GLU A 57 -4.940 7.421 31.532 1.00 0.00 C ATOM 874 C GLU A 57 -4.205 8.714 31.868 1.00 0.00 C ATOM 875 O GLU A 57 -4.535 9.780 31.348 1.00 0.00 O ATOM 876 CB GLU A 57 -5.655 6.888 32.775 1.00 0.00 C ATOM 877 CG GLU A 57 -6.885 6.055 32.460 1.00 0.00 C ATOM 878 CD GLU A 57 -7.218 5.065 33.558 1.00 0.00 C ATOM 879 OE1 GLU A 57 -6.564 4.003 33.618 1.00 0.00 O ATOM 880 OE2 GLU A 57 -8.131 5.353 34.360 1.00 0.00 O ATOM 0 H GLU A 57 -3.300 6.123 31.671 1.00 0.00 H new ATOM 0 HA GLU A 57 -5.680 7.635 30.761 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.957 6.284 33.354 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -5.947 7.729 33.404 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -7.737 6.717 32.303 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -6.724 5.516 31.527 1.00 0.00 H new ATOM 887 N GLU A 58 -3.205 8.612 32.740 1.00 0.00 N ATOM 888 CA GLU A 58 -2.418 9.773 33.149 1.00 0.00 C ATOM 889 C GLU A 58 -3.249 10.722 34.003 1.00 0.00 C ATOM 890 O GLU A 58 -2.975 10.909 35.189 1.00 0.00 O ATOM 891 CB GLU A 58 -1.874 10.512 31.923 1.00 0.00 C ATOM 892 CG GLU A 58 -0.694 11.417 32.233 1.00 0.00 C ATOM 893 CD GLU A 58 -0.637 12.631 31.327 1.00 0.00 C ATOM 894 OE1 GLU A 58 -0.295 12.468 30.136 1.00 0.00 O ATOM 895 OE2 GLU A 58 -0.935 13.745 31.806 1.00 0.00 O ATOM 0 H GLU A 58 -2.920 7.736 33.178 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.580 9.415 33.747 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -1.573 9.781 31.172 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.674 11.109 31.484 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -0.755 11.745 33.271 1.00 0.00 H new ATOM 0 HG3 GLU A 58 0.231 10.849 32.132 1.00 0.00 H new ATOM 902 N SER A 59 -4.262 11.318 33.391 1.00 0.00 N ATOM 903 CA SER A 59 -5.139 12.252 34.087 1.00 0.00 C ATOM 904 C SER A 59 -5.789 11.594 35.302 1.00 0.00 C ATOM 905 O SER A 59 -6.117 12.265 36.281 1.00 0.00 O ATOM 906 CB SER A 59 -6.220 12.772 33.138 1.00 0.00 C ATOM 907 OG SER A 59 -6.488 14.144 33.371 1.00 0.00 O ATOM 0 H SER A 59 -4.499 11.171 32.410 1.00 0.00 H new ATOM 0 HA SER A 59 -4.532 13.089 34.433 1.00 0.00 H new ATOM 0 HB2 SER A 59 -5.900 12.631 32.106 1.00 0.00 H new ATOM 0 HB3 SER A 59 -7.134 12.192 33.270 1.00 0.00 H new ATOM 0 HG SER A 59 -7.181 14.452 32.750 1.00 0.00 H new ATOM 913 N GLY A 60 -5.974 10.279 35.232 1.00 0.00 N ATOM 914 CA GLY A 60 -6.586 9.557 36.333 1.00 0.00 C ATOM 915 C GLY A 60 -5.732 8.400 36.817 1.00 0.00 C ATOM 916 O GLY A 60 -6.053 7.240 36.560 1.00 0.00 O ATOM 0 H GLY A 60 -5.711 9.701 34.434 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -6.763 10.245 37.160 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -7.559 9.179 36.019 1.00 0.00 H new ATOM 920 N PRO A 61 -4.627 8.686 37.528 1.00 0.00 N ATOM 921 CA PRO A 61 -3.729 7.648 38.047 1.00 0.00 C ATOM 922 C PRO A 61 -4.449 6.671 38.971 1.00 0.00 C ATOM 923 O PRO A 61 -4.531 6.890 40.179 1.00 0.00 O ATOM 924 CB PRO A 61 -2.671 8.437 38.826 1.00 0.00 C ATOM 925 CG PRO A 61 -2.734 9.819 38.274 1.00 0.00 C ATOM 926 CD PRO A 61 -4.167 10.040 37.882 1.00 0.00 C ATOM 0 HA PRO A 61 -3.314 7.035 37.246 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -2.882 8.430 39.895 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -1.679 8.004 38.693 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -2.415 10.551 39.016 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -2.073 9.927 37.414 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -4.749 10.462 38.701 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -4.254 10.728 37.041 1.00 0.00 H new ATOM 934 N SER A 62 -4.970 5.592 38.395 1.00 0.00 N ATOM 935 CA SER A 62 -5.683 4.582 39.168 1.00 0.00 C ATOM 936 C SER A 62 -5.351 3.179 38.670 1.00 0.00 C ATOM 937 O SER A 62 -5.965 2.683 37.725 1.00 0.00 O ATOM 938 CB SER A 62 -7.193 4.820 39.087 1.00 0.00 C ATOM 939 OG SER A 62 -7.819 4.554 40.330 1.00 0.00 O ATOM 0 H SER A 62 -4.912 5.395 37.396 1.00 0.00 H new ATOM 0 HA SER A 62 -5.363 4.664 40.207 1.00 0.00 H new ATOM 0 HB2 SER A 62 -7.386 5.851 38.792 1.00 0.00 H new ATOM 0 HB3 SER A 62 -7.624 4.182 38.315 1.00 0.00 H new ATOM 0 HG SER A 62 -8.783 4.715 40.252 1.00 0.00 H new ATOM 945 N SER A 63 -4.376 2.543 39.313 1.00 0.00 N ATOM 946 CA SER A 63 -3.963 1.196 38.936 1.00 0.00 C ATOM 947 C SER A 63 -2.931 0.649 39.917 1.00 0.00 C ATOM 948 O SER A 63 -1.750 0.988 39.844 1.00 0.00 O ATOM 949 CB SER A 63 -3.387 1.194 37.518 1.00 0.00 C ATOM 950 OG SER A 63 -4.406 0.992 36.554 1.00 0.00 O ATOM 0 H SER A 63 -3.858 2.939 40.097 1.00 0.00 H new ATOM 0 HA SER A 63 -4.842 0.552 38.964 1.00 0.00 H new ATOM 0 HB2 SER A 63 -2.883 2.141 37.326 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.636 0.409 37.428 1.00 0.00 H new ATOM 0 HG SER A 63 -5.240 1.399 36.869 1.00 0.00 H new ATOM 956 N GLY A 64 -3.385 -0.200 40.833 1.00 0.00 N ATOM 957 CA GLY A 64 -2.487 -0.780 41.816 1.00 0.00 C ATOM 958 C GLY A 64 -1.388 -1.608 41.179 1.00 0.00 C ATOM 959 O GLY A 64 -1.473 -1.873 39.962 1.00 0.00 O ATOM 960 OXT GLY A 64 -0.442 -1.992 41.899 1.00 0.00 O ATOM 0 H GLY A 64 -4.358 -0.497 40.913 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.040 0.017 42.410 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.059 -1.406 42.501 1.00 0.00 H new TER 964 GLY A 64