USER MOD reduce.3.24.130724 H: found=0, std=0, add=575, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 566 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 82 ASN : amide:sc= -6.13! C(o=-9.4!,f=-21!) USER MOD Set 1.2: A 83 HIS :FLIP no HE2:sc= -3.25! C(o=-12!,f=-9.4!) USER MOD Set 2.1: A 61 CYS SG : rot -160:sc= -0.169 USER MOD Set 2.2: A 71 TYR OH : rot 150:sc= 0 USER MOD Set 2.3: A 80 HIS : no HE2:sc= -0.438 K(o=-2.9,f=-4.2) USER MOD Set 2.4: A 85 HIS : no HD1:sc= -2.27! C(o=-2.9!,f=-9.5!) USER MOD Set 3.1: A 54 THR OG1 : rot 88:sc= 0.318 USER MOD Set 3.2: A 57 SER OG : rot -100:sc= -0.647 USER MOD Set 4.1: A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 44 SER OG : rot 180:sc= 0 USER MOD Set 5.1: A 20 CYS SG : rot -102:sc= 0.831! USER MOD Set 5.2: A 22 HIS : no HD1:sc= -5.02! C(o=-10!,f=-29!) USER MOD Set 5.3: A 40 CYS SG : rot 52:sc= -3.33 USER MOD Set 5.4: A 43 CYS SG : rot 150:sc= -2.5! USER MOD Set 6.1: A 4 CYS SG : rot 168:sc= 0.447 USER MOD Set 6.2: A 7 CYS SG : rot 144:sc= 0.354! USER MOD Set 6.3: A 25 CYS SG : rot 55:sc= -1.7! USER MOD Set 6.4: A 28 CYS SG : rot 154:sc= 0.675! USER MOD Set 6.5: A 32 HIS : no HD1:sc= -3.85! C(o=-4.1!,f=-4.7!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl -130:sc= -0.371 (180deg=-1.94!) USER MOD Single : A 21 LYS NZ :NH3+ 162:sc= -0.26 (180deg=-0.708) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -1.25 X(o=-1.2,f=-1) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 CYS SG : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 70 THR OG1 : rot 60:sc= 0.23 USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 74 GLN :FLIP amide:sc= -0.241 F(o=-2.8,f=-0.24) USER MOD Single : A 78 GLN :FLIP amide:sc= -0.522 F(o=-1.1,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 37 N PHE A 3 -13.359 -9.287 4.314 1.00 0.00 N ATOM 38 CA PHE A 3 -13.196 -10.229 3.168 1.00 0.00 C ATOM 39 C PHE A 3 -12.368 -9.568 2.059 1.00 0.00 C ATOM 40 O PHE A 3 -12.781 -8.594 1.459 1.00 0.00 O ATOM 41 CB PHE A 3 -14.574 -10.603 2.617 1.00 0.00 C ATOM 42 CG PHE A 3 -14.938 -11.996 3.072 1.00 0.00 C ATOM 43 CD1 PHE A 3 -14.809 -12.349 4.420 1.00 0.00 C ATOM 44 CD2 PHE A 3 -15.405 -12.936 2.144 1.00 0.00 C ATOM 45 CE1 PHE A 3 -15.147 -13.641 4.842 1.00 0.00 C ATOM 46 CE2 PHE A 3 -15.743 -14.228 2.566 1.00 0.00 C ATOM 47 CZ PHE A 3 -15.614 -14.580 3.915 1.00 0.00 C ATOM 0 HA PHE A 3 -12.681 -11.125 3.513 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.322 -9.889 2.963 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -14.567 -10.555 1.528 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -14.449 -11.625 5.135 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -15.504 -12.664 1.103 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -15.047 -13.913 5.883 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -16.103 -14.953 1.851 1.00 0.00 H new ATOM 0 HZ PHE A 3 -15.875 -15.576 4.240 1.00 0.00 H new ATOM 57 N CYS A 4 -11.198 -10.088 1.785 1.00 0.00 N ATOM 58 CA CYS A 4 -10.340 -9.496 0.723 1.00 0.00 C ATOM 59 C CYS A 4 -11.175 -9.205 -0.520 1.00 0.00 C ATOM 60 O CYS A 4 -12.113 -9.911 -0.833 1.00 0.00 O ATOM 61 CB CYS A 4 -9.235 -10.484 0.360 1.00 0.00 C ATOM 62 SG CYS A 4 -8.255 -9.814 -1.003 1.00 0.00 S ATOM 0 H CYS A 4 -10.801 -10.901 2.256 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.905 -8.567 1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.598 -10.668 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.668 -11.442 0.074 1.00 0.00 H new ATOM 0 HG CYS A 4 -7.170 -10.517 -1.144 1.00 0.00 H new ATOM 67 N ASP A 5 -10.839 -8.166 -1.231 1.00 0.00 N ATOM 68 CA ASP A 5 -11.609 -7.822 -2.454 1.00 0.00 C ATOM 69 C ASP A 5 -11.282 -8.822 -3.563 1.00 0.00 C ATOM 70 O ASP A 5 -12.138 -9.180 -4.347 1.00 0.00 O ATOM 71 CB ASP A 5 -11.233 -6.411 -2.911 1.00 0.00 C ATOM 72 CG ASP A 5 -12.461 -5.503 -2.828 1.00 0.00 C ATOM 73 OD1 ASP A 5 -13.437 -5.796 -3.499 1.00 0.00 O ATOM 74 OD2 ASP A 5 -12.406 -4.530 -2.094 1.00 0.00 O ATOM 0 H ASP A 5 -10.063 -7.540 -1.016 1.00 0.00 H new ATOM 0 HA ASP A 5 -12.676 -7.862 -2.235 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.433 -6.016 -2.285 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.855 -6.437 -3.933 1.00 0.00 H new ATOM 79 N LYS A 6 -10.050 -9.271 -3.642 1.00 0.00 N ATOM 80 CA LYS A 6 -9.679 -10.241 -4.716 1.00 0.00 C ATOM 81 C LYS A 6 -9.561 -11.654 -4.142 1.00 0.00 C ATOM 82 O LYS A 6 -10.175 -12.582 -4.627 1.00 0.00 O ATOM 83 CB LYS A 6 -8.338 -9.833 -5.338 1.00 0.00 C ATOM 84 CG LYS A 6 -8.484 -9.690 -6.860 1.00 0.00 C ATOM 85 CD LYS A 6 -8.717 -11.066 -7.494 1.00 0.00 C ATOM 86 CE LYS A 6 -7.378 -11.655 -7.941 1.00 0.00 C ATOM 87 NZ LYS A 6 -7.599 -13.009 -8.521 1.00 0.00 N ATOM 0 H LYS A 6 -9.292 -9.008 -3.012 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.458 -10.232 -5.478 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.000 -8.890 -4.907 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.579 -10.580 -5.106 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.317 -9.027 -7.093 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.587 -9.234 -7.279 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.198 -11.732 -6.777 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.390 -10.976 -8.347 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.911 -11.003 -8.679 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.695 -11.718 -7.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.689 -13.409 -8.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.027 -13.628 -7.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.236 -12.936 -9.340 1.00 0.00 H new ATOM 101 N CYS A 7 -8.767 -11.830 -3.127 1.00 0.00 N ATOM 102 CA CYS A 7 -8.602 -13.190 -2.541 1.00 0.00 C ATOM 103 C CYS A 7 -9.916 -13.652 -1.906 1.00 0.00 C ATOM 104 O CYS A 7 -10.092 -14.814 -1.599 1.00 0.00 O ATOM 105 CB CYS A 7 -7.498 -13.161 -1.483 1.00 0.00 C ATOM 106 SG CYS A 7 -6.142 -12.119 -2.067 1.00 0.00 S ATOM 0 H CYS A 7 -8.224 -11.093 -2.676 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.328 -13.888 -3.332 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.890 -12.775 -0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.138 -14.171 -1.288 1.00 0.00 H new ATOM 0 HG CYS A 7 -5.630 -11.470 -1.064 1.00 0.00 H new ATOM 111 N GLY A 8 -10.844 -12.757 -1.713 1.00 0.00 N ATOM 112 CA GLY A 8 -12.148 -13.153 -1.106 1.00 0.00 C ATOM 113 C GLY A 8 -11.911 -13.856 0.233 1.00 0.00 C ATOM 114 O GLY A 8 -12.834 -14.332 0.863 1.00 0.00 O ATOM 0 H GLY A 8 -10.757 -11.768 -1.949 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -12.772 -12.272 -0.958 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -12.687 -13.815 -1.783 1.00 0.00 H new ATOM 118 N LEU A 9 -10.686 -13.920 0.680 1.00 0.00 N ATOM 119 CA LEU A 9 -10.407 -14.587 1.986 1.00 0.00 C ATOM 120 C LEU A 9 -10.526 -13.544 3.098 1.00 0.00 C ATOM 121 O LEU A 9 -10.414 -12.361 2.852 1.00 0.00 O ATOM 122 CB LEU A 9 -8.986 -15.165 1.974 1.00 0.00 C ATOM 123 CG LEU A 9 -9.030 -16.672 1.697 1.00 0.00 C ATOM 124 CD1 LEU A 9 -9.558 -16.921 0.282 1.00 0.00 C ATOM 125 CD2 LEU A 9 -7.617 -17.248 1.815 1.00 0.00 C ATOM 0 H LEU A 9 -9.869 -13.541 0.201 1.00 0.00 H new ATOM 0 HA LEU A 9 -11.118 -15.396 2.153 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.389 -14.665 1.212 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.501 -14.978 2.932 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.688 -17.154 2.420 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.588 -17.993 0.088 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.562 -16.507 0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.900 -16.440 -0.442 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.643 -18.320 1.619 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.964 -16.762 1.090 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.235 -17.073 2.821 1.00 0.00 H new ATOM 137 N PRO A 10 -10.758 -13.967 4.314 1.00 0.00 N ATOM 138 CA PRO A 10 -10.898 -13.028 5.458 1.00 0.00 C ATOM 139 C PRO A 10 -9.593 -12.308 5.787 1.00 0.00 C ATOM 140 O PRO A 10 -8.714 -12.828 6.444 1.00 0.00 O ATOM 141 CB PRO A 10 -11.344 -13.899 6.621 1.00 0.00 C ATOM 142 CG PRO A 10 -10.942 -15.294 6.261 1.00 0.00 C ATOM 143 CD PRO A 10 -10.909 -15.368 4.732 1.00 0.00 C ATOM 0 HA PRO A 10 -11.609 -12.234 5.229 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.871 -13.583 7.551 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -12.421 -13.829 6.772 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.965 -15.534 6.680 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.650 -16.017 6.667 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.080 -15.982 4.379 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.823 -15.808 4.333 1.00 0.00 H new ATOM 151 N ILE A 11 -9.484 -11.107 5.319 1.00 0.00 N ATOM 152 CA ILE A 11 -8.271 -10.281 5.555 1.00 0.00 C ATOM 153 C ILE A 11 -7.859 -10.326 7.026 1.00 0.00 C ATOM 154 O ILE A 11 -8.606 -9.940 7.904 1.00 0.00 O ATOM 155 CB ILE A 11 -8.589 -8.834 5.172 1.00 0.00 C ATOM 156 CG1 ILE A 11 -8.909 -8.756 3.678 1.00 0.00 C ATOM 157 CG2 ILE A 11 -7.380 -7.961 5.469 1.00 0.00 C ATOM 158 CD1 ILE A 11 -9.556 -7.404 3.362 1.00 0.00 C ATOM 0 H ILE A 11 -10.205 -10.645 4.765 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.451 -10.673 4.953 1.00 0.00 H new ATOM 0 HB ILE A 11 -9.448 -8.487 5.747 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.997 -8.880 3.093 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -9.581 -9.567 3.397 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.601 -6.929 5.198 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.145 -8.015 6.532 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.526 -8.313 4.890 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.784 -7.349 2.297 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -10.477 -7.298 3.936 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.869 -6.601 3.628 1.00 0.00 H new ATOM 170 N LYS A 12 -6.660 -10.764 7.297 1.00 0.00 N ATOM 171 CA LYS A 12 -6.180 -10.798 8.705 1.00 0.00 C ATOM 172 C LYS A 12 -5.615 -9.418 9.039 1.00 0.00 C ATOM 173 O LYS A 12 -5.679 -8.954 10.160 1.00 0.00 O ATOM 174 CB LYS A 12 -5.085 -11.856 8.853 1.00 0.00 C ATOM 175 CG LYS A 12 -5.616 -13.211 8.381 1.00 0.00 C ATOM 176 CD LYS A 12 -5.177 -14.300 9.361 1.00 0.00 C ATOM 177 CE LYS A 12 -3.654 -14.276 9.503 1.00 0.00 C ATOM 178 NZ LYS A 12 -3.128 -15.669 9.460 1.00 0.00 N ATOM 0 H LYS A 12 -5.992 -11.100 6.603 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.997 -11.049 9.381 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.210 -11.573 8.268 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.766 -11.921 9.893 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.704 -13.184 8.314 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.240 -13.433 7.382 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.646 -14.141 10.332 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.504 -15.277 9.006 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.213 -13.685 8.701 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.373 -13.799 10.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.093 -15.652 9.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.540 -16.220 10.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.384 -16.109 8.553 1.00 0.00 H new ATOM 192 N VAL A 13 -5.079 -8.753 8.050 1.00 0.00 N ATOM 193 CA VAL A 13 -4.521 -7.394 8.256 1.00 0.00 C ATOM 194 C VAL A 13 -4.844 -6.564 7.017 1.00 0.00 C ATOM 195 O VAL A 13 -4.875 -7.069 5.916 1.00 0.00 O ATOM 196 CB VAL A 13 -3.015 -7.477 8.429 1.00 0.00 C ATOM 197 CG1 VAL A 13 -2.526 -6.297 9.272 1.00 0.00 C ATOM 198 CG2 VAL A 13 -2.647 -8.790 9.122 1.00 0.00 C ATOM 0 H VAL A 13 -5.005 -9.104 7.095 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.952 -6.939 9.148 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.539 -7.441 7.449 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.445 -6.360 9.394 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.781 -5.362 8.772 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.004 -6.327 10.251 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.565 -8.846 9.244 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.126 -8.832 10.100 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.987 -9.629 8.516 1.00 0.00 H new ATOM 208 N TYR A 14 -5.098 -5.305 7.174 1.00 0.00 N ATOM 209 CA TYR A 14 -5.448 -4.481 5.987 1.00 0.00 C ATOM 210 C TYR A 14 -4.208 -4.132 5.176 1.00 0.00 C ATOM 211 O TYR A 14 -3.433 -3.270 5.543 1.00 0.00 O ATOM 212 CB TYR A 14 -6.111 -3.184 6.430 1.00 0.00 C ATOM 213 CG TYR A 14 -7.606 -3.372 6.523 1.00 0.00 C ATOM 214 CD1 TYR A 14 -8.137 -4.550 7.057 1.00 0.00 C ATOM 215 CD2 TYR A 14 -8.464 -2.361 6.074 1.00 0.00 C ATOM 216 CE1 TYR A 14 -9.524 -4.721 7.142 1.00 0.00 C ATOM 217 CE2 TYR A 14 -9.851 -2.528 6.161 1.00 0.00 C ATOM 218 CZ TYR A 14 -10.381 -3.708 6.695 1.00 0.00 C ATOM 219 OH TYR A 14 -11.748 -3.875 6.778 1.00 0.00 O ATOM 0 H TYR A 14 -5.080 -4.808 8.065 1.00 0.00 H new ATOM 0 HA TYR A 14 -6.130 -5.066 5.369 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.714 -2.876 7.397 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.880 -2.388 5.722 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.476 -5.330 7.405 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.055 -1.451 5.660 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.932 -5.633 7.552 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.512 -1.747 5.816 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.197 -3.078 6.426 1.00 0.00 H new ATOM 229 N GLY A 15 -4.039 -4.762 4.050 1.00 0.00 N ATOM 230 CA GLY A 15 -2.882 -4.429 3.187 1.00 0.00 C ATOM 231 C GLY A 15 -3.235 -3.141 2.462 1.00 0.00 C ATOM 232 O GLY A 15 -3.660 -3.151 1.324 1.00 0.00 O ATOM 0 H GLY A 15 -4.654 -5.493 3.692 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.978 -4.302 3.783 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.685 -5.232 2.476 1.00 0.00 H new ATOM 236 N ARG A 16 -3.090 -2.034 3.131 1.00 0.00 N ATOM 237 CA ARG A 16 -3.449 -0.731 2.507 1.00 0.00 C ATOM 238 C ARG A 16 -2.640 -0.538 1.236 1.00 0.00 C ATOM 239 O ARG A 16 -1.464 -0.826 1.196 1.00 0.00 O ATOM 240 CB ARG A 16 -3.156 0.408 3.485 1.00 0.00 C ATOM 241 CG ARG A 16 -3.401 1.751 2.795 1.00 0.00 C ATOM 242 CD ARG A 16 -4.158 2.682 3.745 1.00 0.00 C ATOM 243 NE ARG A 16 -4.352 4.005 3.091 1.00 0.00 N ATOM 244 CZ ARG A 16 -3.391 4.889 3.105 1.00 0.00 C ATOM 245 NH1 ARG A 16 -2.256 4.610 3.687 1.00 0.00 N ATOM 246 NH2 ARG A 16 -3.564 6.051 2.536 1.00 0.00 N ATOM 0 H ARG A 16 -2.737 -1.974 4.086 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.511 -0.727 2.263 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.793 0.318 4.365 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.124 0.348 3.831 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.452 2.202 2.506 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.975 1.603 1.880 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.123 2.248 4.005 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.602 2.802 4.675 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.237 4.221 2.631 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.120 3.702 4.131 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.505 5.300 3.698 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.450 6.269 2.080 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.813 6.741 2.547 1.00 0.00 H new ATOM 260 N MET A 17 -3.275 -0.075 0.196 1.00 0.00 N ATOM 261 CA MET A 17 -2.570 0.123 -1.099 1.00 0.00 C ATOM 262 C MET A 17 -2.664 1.582 -1.543 1.00 0.00 C ATOM 263 O MET A 17 -3.712 2.200 -1.458 1.00 0.00 O ATOM 264 CB MET A 17 -3.247 -0.745 -2.148 1.00 0.00 C ATOM 265 CG MET A 17 -2.469 -0.695 -3.460 1.00 0.00 C ATOM 266 SD MET A 17 -2.787 -2.216 -4.380 1.00 0.00 S ATOM 267 CE MET A 17 -1.908 -3.364 -3.289 1.00 0.00 C ATOM 0 H MET A 17 -4.263 0.177 0.189 1.00 0.00 H new ATOM 0 HA MET A 17 -1.520 -0.146 -0.981 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.309 -1.774 -1.793 1.00 0.00 H new ATOM 0 HB3 MET A 17 -4.269 -0.401 -2.310 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.773 0.172 -4.047 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.402 -0.589 -3.263 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.235 -3.984 -3.880 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.332 -2.800 -2.556 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.628 -4.000 -2.774 1.00 0.00 H new ATOM 277 N ILE A 18 -1.580 2.119 -2.041 1.00 0.00 N ATOM 278 CA ILE A 18 -1.572 3.532 -2.526 1.00 0.00 C ATOM 279 C ILE A 18 -1.022 3.548 -3.960 1.00 0.00 C ATOM 280 O ILE A 18 -0.316 2.643 -4.353 1.00 0.00 O ATOM 281 CB ILE A 18 -0.674 4.394 -1.622 1.00 0.00 C ATOM 282 CG1 ILE A 18 0.343 3.507 -0.903 1.00 0.00 C ATOM 283 CG2 ILE A 18 -1.529 5.134 -0.585 1.00 0.00 C ATOM 284 CD1 ILE A 18 1.251 4.369 -0.022 1.00 0.00 C ATOM 0 H ILE A 18 -0.689 1.632 -2.133 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.584 3.937 -2.503 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.148 5.122 -2.240 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -0.174 2.766 -0.293 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.941 2.959 -1.631 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.885 5.742 0.051 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -2.245 5.777 -1.096 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.065 4.410 0.028 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.974 3.732 0.488 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.779 5.093 -0.642 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.647 4.896 0.717 1.00 0.00 H new ATOM 296 N PRO A 19 -1.337 4.555 -4.744 1.00 0.00 N ATOM 297 CA PRO A 19 -2.198 5.702 -4.332 1.00 0.00 C ATOM 298 C PRO A 19 -3.685 5.350 -4.381 1.00 0.00 C ATOM 299 O PRO A 19 -4.538 6.157 -4.070 1.00 0.00 O ATOM 300 CB PRO A 19 -1.875 6.780 -5.363 1.00 0.00 C ATOM 301 CG PRO A 19 -1.476 6.038 -6.595 1.00 0.00 C ATOM 302 CD PRO A 19 -0.888 4.698 -6.140 1.00 0.00 C ATOM 0 HA PRO A 19 -2.006 6.008 -3.304 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.739 7.417 -5.550 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.070 7.428 -5.016 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.336 5.881 -7.246 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.743 6.606 -7.167 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.247 3.876 -6.759 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.200 4.697 -6.209 1.00 0.00 H new ATOM 310 N CYS A 20 -4.001 4.145 -4.767 1.00 0.00 N ATOM 311 CA CYS A 20 -5.428 3.736 -4.833 1.00 0.00 C ATOM 312 C CYS A 20 -6.069 3.958 -3.466 1.00 0.00 C ATOM 313 O CYS A 20 -7.219 4.336 -3.359 1.00 0.00 O ATOM 314 CB CYS A 20 -5.514 2.255 -5.205 1.00 0.00 C ATOM 315 SG CYS A 20 -7.057 1.940 -6.096 1.00 0.00 S ATOM 0 H CYS A 20 -3.330 3.426 -5.040 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.950 4.327 -5.585 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.662 1.975 -5.824 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -5.470 1.641 -4.306 1.00 0.00 H new ATOM 0 HG CYS A 20 -7.915 1.382 -5.294 1.00 0.00 H new ATOM 320 N LYS A 21 -5.333 3.715 -2.417 1.00 0.00 N ATOM 321 CA LYS A 21 -5.891 3.897 -1.052 1.00 0.00 C ATOM 322 C LYS A 21 -6.849 2.746 -0.781 1.00 0.00 C ATOM 323 O LYS A 21 -7.785 2.862 -0.015 1.00 0.00 O ATOM 324 CB LYS A 21 -6.638 5.232 -0.966 1.00 0.00 C ATOM 325 CG LYS A 21 -6.385 5.873 0.401 1.00 0.00 C ATOM 326 CD LYS A 21 -7.123 7.211 0.481 1.00 0.00 C ATOM 327 CE LYS A 21 -6.108 8.355 0.433 1.00 0.00 C ATOM 328 NZ LYS A 21 -5.237 8.198 -0.767 1.00 0.00 N ATOM 0 H LYS A 21 -4.364 3.397 -2.449 1.00 0.00 H new ATOM 0 HA LYS A 21 -5.090 3.905 -0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.303 5.900 -1.760 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -7.706 5.073 -1.113 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.727 5.209 1.195 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.316 6.025 0.551 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.827 7.300 -0.346 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.704 7.264 1.402 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.626 9.313 0.397 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.501 8.355 1.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.765 9.101 -0.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.520 7.468 -0.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.817 7.915 -1.582 1.00 0.00 H new ATOM 342 N HIS A 22 -6.617 1.635 -1.422 1.00 0.00 N ATOM 343 CA HIS A 22 -7.506 0.458 -1.228 1.00 0.00 C ATOM 344 C HIS A 22 -6.899 -0.462 -0.170 1.00 0.00 C ATOM 345 O HIS A 22 -5.958 -0.098 0.505 1.00 0.00 O ATOM 346 CB HIS A 22 -7.648 -0.295 -2.554 1.00 0.00 C ATOM 347 CG HIS A 22 -8.891 0.168 -3.263 1.00 0.00 C ATOM 348 ND1 HIS A 22 -8.889 0.522 -4.605 1.00 0.00 N ATOM 349 CD2 HIS A 22 -10.182 0.345 -2.829 1.00 0.00 C ATOM 350 CE1 HIS A 22 -10.142 0.890 -4.930 1.00 0.00 C ATOM 351 NE2 HIS A 22 -10.966 0.799 -3.884 1.00 0.00 N ATOM 0 H HIS A 22 -5.846 1.492 -2.075 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.490 0.788 -0.897 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.773 -0.119 -3.180 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -7.699 -1.368 -2.371 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.534 0.160 -1.825 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.443 1.218 -5.914 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.962 1.017 -3.863 1.00 0.00 H new ATOM 359 N VAL A 23 -7.422 -1.648 -0.016 1.00 0.00 N ATOM 360 CA VAL A 23 -6.858 -2.576 1.002 1.00 0.00 C ATOM 361 C VAL A 23 -6.970 -4.019 0.512 1.00 0.00 C ATOM 362 O VAL A 23 -7.833 -4.361 -0.272 1.00 0.00 O ATOM 363 CB VAL A 23 -7.611 -2.429 2.329 1.00 0.00 C ATOM 364 CG1 VAL A 23 -8.079 -0.985 2.504 1.00 0.00 C ATOM 365 CG2 VAL A 23 -8.824 -3.364 2.350 1.00 0.00 C ATOM 0 H VAL A 23 -8.212 -2.012 -0.549 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.808 -2.326 1.156 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.939 -2.693 3.146 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.613 -0.888 3.449 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.215 -0.320 2.505 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.743 -0.716 1.682 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.353 -3.253 3.297 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.494 -3.110 1.528 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.490 -4.396 2.240 1.00 0.00 H new ATOM 375 N PHE A 24 -6.104 -4.866 0.986 1.00 0.00 N ATOM 376 CA PHE A 24 -6.143 -6.297 0.579 1.00 0.00 C ATOM 377 C PHE A 24 -5.406 -7.109 1.635 1.00 0.00 C ATOM 378 O PHE A 24 -4.653 -6.564 2.415 1.00 0.00 O ATOM 379 CB PHE A 24 -5.437 -6.481 -0.765 1.00 0.00 C ATOM 380 CG PHE A 24 -6.036 -5.556 -1.792 1.00 0.00 C ATOM 381 CD1 PHE A 24 -5.518 -4.266 -1.955 1.00 0.00 C ATOM 382 CD2 PHE A 24 -7.101 -5.990 -2.587 1.00 0.00 C ATOM 383 CE1 PHE A 24 -6.067 -3.409 -2.914 1.00 0.00 C ATOM 384 CE2 PHE A 24 -7.648 -5.136 -3.549 1.00 0.00 C ATOM 385 CZ PHE A 24 -7.133 -3.845 -3.715 1.00 0.00 C ATOM 0 H PHE A 24 -5.363 -4.627 1.645 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.178 -6.625 0.485 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.372 -6.277 -0.657 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -5.531 -7.515 -1.096 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.695 -3.933 -1.340 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -7.501 -6.985 -2.458 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.671 -2.412 -3.038 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.469 -5.473 -4.165 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.556 -3.186 -4.459 1.00 0.00 H new ATOM 395 N CYS A 25 -5.594 -8.400 1.673 1.00 0.00 N ATOM 396 CA CYS A 25 -4.858 -9.189 2.700 1.00 0.00 C ATOM 397 C CYS A 25 -3.378 -8.807 2.614 1.00 0.00 C ATOM 398 O CYS A 25 -2.719 -9.061 1.625 1.00 0.00 O ATOM 399 CB CYS A 25 -5.034 -10.694 2.457 1.00 0.00 C ATOM 400 SG CYS A 25 -5.977 -10.980 0.947 1.00 0.00 S ATOM 0 H CYS A 25 -6.208 -8.931 1.055 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.251 -8.968 3.692 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.058 -11.173 2.380 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.546 -11.148 3.305 1.00 0.00 H new ATOM 0 HG CYS A 25 -5.408 -10.360 -0.044 1.00 0.00 H new ATOM 405 N TYR A 26 -2.856 -8.167 3.629 1.00 0.00 N ATOM 406 CA TYR A 26 -1.428 -7.737 3.586 1.00 0.00 C ATOM 407 C TYR A 26 -0.523 -8.924 3.269 1.00 0.00 C ATOM 408 O TYR A 26 0.595 -8.753 2.842 1.00 0.00 O ATOM 409 CB TYR A 26 -1.033 -7.120 4.931 1.00 0.00 C ATOM 410 CG TYR A 26 0.394 -6.608 4.879 1.00 0.00 C ATOM 411 CD1 TYR A 26 0.767 -5.616 3.954 1.00 0.00 C ATOM 412 CD2 TYR A 26 1.349 -7.126 5.763 1.00 0.00 C ATOM 413 CE1 TYR A 26 2.087 -5.153 3.919 1.00 0.00 C ATOM 414 CE2 TYR A 26 2.669 -6.660 5.724 1.00 0.00 C ATOM 415 CZ TYR A 26 3.038 -5.675 4.803 1.00 0.00 C ATOM 416 OH TYR A 26 4.339 -5.217 4.768 1.00 0.00 O ATOM 0 H TYR A 26 -3.357 -7.924 4.484 1.00 0.00 H new ATOM 0 HA TYR A 26 -1.309 -6.991 2.800 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -1.711 -6.302 5.176 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.131 -7.863 5.722 1.00 0.00 H new ATOM 0 HD1 TYR A 26 0.035 -5.212 3.271 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.067 -7.886 6.476 1.00 0.00 H new ATOM 0 HE1 TYR A 26 2.372 -4.391 3.208 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.403 -7.062 6.406 1.00 0.00 H new ATOM 0 HH TYR A 26 4.868 -5.683 5.448 1.00 0.00 H new ATOM 426 N ASP A 27 -0.987 -10.124 3.457 1.00 0.00 N ATOM 427 CA ASP A 27 -0.123 -11.290 3.130 1.00 0.00 C ATOM 428 C ASP A 27 -0.224 -11.555 1.634 1.00 0.00 C ATOM 429 O ASP A 27 0.740 -11.903 0.982 1.00 0.00 O ATOM 430 CB ASP A 27 -0.584 -12.520 3.915 1.00 0.00 C ATOM 431 CG ASP A 27 -0.252 -12.335 5.396 1.00 0.00 C ATOM 432 OD1 ASP A 27 -0.200 -11.198 5.835 1.00 0.00 O ATOM 433 OD2 ASP A 27 -0.054 -13.335 6.068 1.00 0.00 O ATOM 0 H ASP A 27 -1.914 -10.348 3.818 1.00 0.00 H new ATOM 0 HA ASP A 27 0.911 -11.078 3.402 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.657 -12.665 3.787 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.094 -13.414 3.531 1.00 0.00 H new ATOM 438 N CYS A 28 -1.387 -11.378 1.082 1.00 0.00 N ATOM 439 CA CYS A 28 -1.554 -11.599 -0.373 1.00 0.00 C ATOM 440 C CYS A 28 -1.118 -10.340 -1.109 1.00 0.00 C ATOM 441 O CYS A 28 -0.722 -10.383 -2.255 1.00 0.00 O ATOM 442 CB CYS A 28 -3.020 -11.877 -0.690 1.00 0.00 C ATOM 443 SG CYS A 28 -3.745 -10.399 -1.442 1.00 0.00 S ATOM 0 H CYS A 28 -2.230 -11.089 1.578 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.951 -12.451 -0.685 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.105 -12.726 -1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.559 -12.141 0.220 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.748 -10.742 -2.195 1.00 0.00 H new ATOM 448 N ALA A 29 -1.188 -9.215 -0.457 1.00 0.00 N ATOM 449 CA ALA A 29 -0.781 -7.958 -1.111 1.00 0.00 C ATOM 450 C ALA A 29 0.729 -7.985 -1.329 1.00 0.00 C ATOM 451 O ALA A 29 1.238 -7.446 -2.292 1.00 0.00 O ATOM 452 CB ALA A 29 -1.183 -6.784 -0.210 1.00 0.00 C ATOM 0 H ALA A 29 -1.512 -9.119 0.505 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.272 -7.844 -2.077 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.888 -5.846 -0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.263 -6.792 -0.062 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.684 -6.878 0.755 1.00 0.00 H new ATOM 458 N ILE A 30 1.454 -8.623 -0.449 1.00 0.00 N ATOM 459 CA ILE A 30 2.922 -8.688 -0.619 1.00 0.00 C ATOM 460 C ILE A 30 3.273 -9.891 -1.478 1.00 0.00 C ATOM 461 O ILE A 30 4.203 -9.858 -2.256 1.00 0.00 O ATOM 462 CB ILE A 30 3.575 -8.802 0.749 1.00 0.00 C ATOM 463 CG1 ILE A 30 3.115 -10.087 1.457 1.00 0.00 C ATOM 464 CG2 ILE A 30 3.153 -7.583 1.557 1.00 0.00 C ATOM 465 CD1 ILE A 30 3.779 -10.195 2.831 1.00 0.00 C ATOM 0 H ILE A 30 1.088 -9.099 0.376 1.00 0.00 H new ATOM 0 HA ILE A 30 3.286 -7.786 -1.112 1.00 0.00 H new ATOM 0 HB ILE A 30 4.660 -8.845 0.650 1.00 0.00 H new ATOM 0 HG12 ILE A 30 2.031 -10.083 1.568 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.370 -10.957 0.851 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.604 -7.630 2.548 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.485 -6.677 1.050 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.067 -7.568 1.652 1.00 0.00 H new ATOM 0 HD11 ILE A 30 3.447 -11.108 3.325 1.00 0.00 H new ATOM 0 HD12 ILE A 30 4.862 -10.221 2.711 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.502 -9.333 3.438 1.00 0.00 H new ATOM 477 N LEU A 31 2.526 -10.949 -1.360 1.00 0.00 N ATOM 478 CA LEU A 31 2.825 -12.135 -2.199 1.00 0.00 C ATOM 479 C LEU A 31 2.347 -11.843 -3.618 1.00 0.00 C ATOM 480 O LEU A 31 2.871 -12.364 -4.580 1.00 0.00 O ATOM 481 CB LEU A 31 2.117 -13.373 -1.648 1.00 0.00 C ATOM 482 CG LEU A 31 2.953 -13.980 -0.522 1.00 0.00 C ATOM 483 CD1 LEU A 31 2.039 -14.736 0.443 1.00 0.00 C ATOM 484 CD2 LEU A 31 3.980 -14.949 -1.114 1.00 0.00 C ATOM 0 H LEU A 31 1.732 -11.043 -0.727 1.00 0.00 H new ATOM 0 HA LEU A 31 3.897 -12.334 -2.195 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.128 -13.104 -1.277 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.971 -14.105 -2.442 1.00 0.00 H new ATOM 0 HG LEU A 31 3.470 -13.184 0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.636 -15.169 1.246 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.307 -14.048 0.866 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.522 -15.531 -0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.577 -15.382 -0.311 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.463 -15.744 -1.651 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.633 -14.412 -1.802 1.00 0.00 H new ATOM 496 N HIS A 32 1.364 -10.989 -3.760 1.00 0.00 N ATOM 497 CA HIS A 32 0.877 -10.652 -5.123 1.00 0.00 C ATOM 498 C HIS A 32 1.869 -9.691 -5.773 1.00 0.00 C ATOM 499 O HIS A 32 2.313 -9.896 -6.884 1.00 0.00 O ATOM 500 CB HIS A 32 -0.501 -9.991 -5.031 1.00 0.00 C ATOM 501 CG HIS A 32 -1.528 -11.026 -4.660 1.00 0.00 C ATOM 502 ND1 HIS A 32 -2.875 -10.876 -4.965 1.00 0.00 N ATOM 503 CD2 HIS A 32 -1.423 -12.233 -4.012 1.00 0.00 C ATOM 504 CE1 HIS A 32 -3.518 -11.965 -4.503 1.00 0.00 C ATOM 505 NE2 HIS A 32 -2.679 -12.819 -3.916 1.00 0.00 N ATOM 0 H HIS A 32 0.884 -10.516 -2.994 1.00 0.00 H new ATOM 0 HA HIS A 32 0.793 -11.559 -5.722 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.486 -9.195 -4.287 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.760 -9.531 -5.985 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.505 -12.660 -3.635 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.582 -12.127 -4.596 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.911 -13.715 -3.487 1.00 0.00 H new ATOM 514 N GLU A 33 2.224 -8.643 -5.082 1.00 0.00 N ATOM 515 CA GLU A 33 3.193 -7.669 -5.657 1.00 0.00 C ATOM 516 C GLU A 33 4.556 -8.346 -5.835 1.00 0.00 C ATOM 517 O GLU A 33 5.331 -7.978 -6.695 1.00 0.00 O ATOM 518 CB GLU A 33 3.328 -6.460 -4.721 1.00 0.00 C ATOM 519 CG GLU A 33 4.445 -6.702 -3.698 1.00 0.00 C ATOM 520 CD GLU A 33 4.308 -5.703 -2.548 1.00 0.00 C ATOM 521 OE1 GLU A 33 3.753 -4.641 -2.774 1.00 0.00 O ATOM 522 OE2 GLU A 33 4.766 -6.016 -1.461 1.00 0.00 O ATOM 0 H GLU A 33 1.886 -8.420 -4.146 1.00 0.00 H new ATOM 0 HA GLU A 33 2.832 -7.329 -6.628 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.545 -5.564 -5.302 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.384 -6.284 -4.205 1.00 0.00 H new ATOM 0 HG2 GLU A 33 4.389 -7.722 -3.317 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.419 -6.593 -4.175 1.00 0.00 H new ATOM 529 N LYS A 34 4.857 -9.329 -5.030 1.00 0.00 N ATOM 530 CA LYS A 34 6.172 -10.015 -5.163 1.00 0.00 C ATOM 531 C LYS A 34 6.110 -11.029 -6.305 1.00 0.00 C ATOM 532 O LYS A 34 7.107 -11.336 -6.927 1.00 0.00 O ATOM 533 CB LYS A 34 6.512 -10.742 -3.860 1.00 0.00 C ATOM 534 CG LYS A 34 6.996 -9.730 -2.820 1.00 0.00 C ATOM 535 CD LYS A 34 7.003 -10.382 -1.436 1.00 0.00 C ATOM 536 CE LYS A 34 8.276 -9.979 -0.689 1.00 0.00 C ATOM 537 NZ LYS A 34 8.224 -10.508 0.703 1.00 0.00 N ATOM 0 H LYS A 34 4.252 -9.685 -4.290 1.00 0.00 H new ATOM 0 HA LYS A 34 6.941 -9.272 -5.375 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.635 -11.271 -3.487 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.283 -11.491 -4.040 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.997 -9.382 -3.074 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.345 -8.855 -2.818 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.124 -10.072 -0.872 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.953 -11.467 -1.533 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.153 -10.370 -1.205 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.373 -8.893 -0.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.089 -10.234 1.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.395 -10.114 1.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.151 -11.545 0.678 1.00 0.00 H new ATOM 614 N MET A 39 0.220 -4.464 -9.315 1.00 0.00 N ATOM 615 CA MET A 39 -0.980 -3.717 -9.782 1.00 0.00 C ATOM 616 C MET A 39 -2.184 -4.095 -8.919 1.00 0.00 C ATOM 617 O MET A 39 -2.522 -5.252 -8.780 1.00 0.00 O ATOM 618 CB MET A 39 -1.237 -4.033 -11.243 1.00 0.00 C ATOM 619 CG MET A 39 -0.569 -2.933 -12.055 1.00 0.00 C ATOM 620 SD MET A 39 -0.550 -3.384 -13.807 1.00 0.00 S ATOM 621 CE MET A 39 -1.440 -1.935 -14.426 1.00 0.00 C ATOM 0 HA MET A 39 -0.811 -2.644 -9.687 1.00 0.00 H new ATOM 0 HB2 MET A 39 -0.829 -5.009 -11.505 1.00 0.00 H new ATOM 0 HB3 MET A 39 -2.307 -4.070 -11.448 1.00 0.00 H new ATOM 0 HG2 MET A 39 -1.104 -1.993 -11.919 1.00 0.00 H new ATOM 0 HG3 MET A 39 0.450 -2.775 -11.700 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.544 -2.007 -15.509 1.00 0.00 H new ATOM 0 HE2 MET A 39 -2.429 -1.893 -13.969 1.00 0.00 H new ATOM 0 HE3 MET A 39 -0.885 -1.032 -14.174 1.00 0.00 H new ATOM 631 N CYS A 40 -2.810 -3.112 -8.321 1.00 0.00 N ATOM 632 CA CYS A 40 -3.982 -3.360 -7.428 1.00 0.00 C ATOM 633 C CYS A 40 -4.858 -4.503 -7.969 1.00 0.00 C ATOM 634 O CYS A 40 -5.630 -4.312 -8.881 1.00 0.00 O ATOM 635 CB CYS A 40 -4.813 -2.075 -7.337 1.00 0.00 C ATOM 636 SG CYS A 40 -5.516 -1.922 -5.676 1.00 0.00 S ATOM 0 H CYS A 40 -2.552 -2.130 -8.417 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.619 -3.649 -6.442 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.189 -1.210 -7.560 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.610 -2.092 -8.080 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.572 -2.051 -4.792 1.00 0.00 H new ATOM 641 N PRO A 41 -4.759 -5.690 -7.412 1.00 0.00 N ATOM 642 CA PRO A 41 -5.585 -6.841 -7.872 1.00 0.00 C ATOM 643 C PRO A 41 -7.076 -6.489 -7.897 1.00 0.00 C ATOM 644 O PRO A 41 -7.879 -7.195 -8.473 1.00 0.00 O ATOM 645 CB PRO A 41 -5.318 -7.932 -6.832 1.00 0.00 C ATOM 646 CG PRO A 41 -4.001 -7.591 -6.224 1.00 0.00 C ATOM 647 CD PRO A 41 -3.863 -6.074 -6.304 1.00 0.00 C ATOM 0 HA PRO A 41 -5.330 -7.144 -8.888 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -6.104 -7.955 -6.077 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.292 -8.918 -7.296 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.953 -7.930 -5.189 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.188 -8.083 -6.759 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.158 -5.597 -5.369 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.833 -5.777 -6.503 1.00 0.00 H new ATOM 655 N GLY A 42 -7.449 -5.405 -7.264 1.00 0.00 N ATOM 656 CA GLY A 42 -8.886 -5.011 -7.235 1.00 0.00 C ATOM 657 C GLY A 42 -9.182 -3.948 -8.301 1.00 0.00 C ATOM 658 O GLY A 42 -10.230 -3.966 -8.914 1.00 0.00 O ATOM 0 H GLY A 42 -6.818 -4.777 -6.766 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.511 -5.887 -7.406 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.142 -4.624 -6.249 1.00 0.00 H new ATOM 662 N CYS A 43 -8.281 -3.015 -8.512 1.00 0.00 N ATOM 663 CA CYS A 43 -8.528 -1.942 -9.524 1.00 0.00 C ATOM 664 C CYS A 43 -7.447 -1.960 -10.610 1.00 0.00 C ATOM 665 O CYS A 43 -7.644 -1.451 -11.694 1.00 0.00 O ATOM 666 CB CYS A 43 -8.514 -0.581 -8.825 1.00 0.00 C ATOM 667 SG CYS A 43 -9.054 -0.781 -7.110 1.00 0.00 S ATOM 0 H CYS A 43 -7.386 -2.952 -8.026 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.497 -2.118 -9.992 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -7.511 -0.155 -8.855 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -9.172 0.115 -9.346 1.00 0.00 H new ATOM 0 HG CYS A 43 -8.481 0.119 -6.367 1.00 0.00 H new ATOM 672 N SER A 44 -6.311 -2.529 -10.327 1.00 0.00 N ATOM 673 CA SER A 44 -5.218 -2.569 -11.340 1.00 0.00 C ATOM 674 C SER A 44 -4.595 -1.175 -11.462 1.00 0.00 C ATOM 675 O SER A 44 -4.526 -0.605 -12.534 1.00 0.00 O ATOM 676 CB SER A 44 -5.784 -3.020 -12.692 1.00 0.00 C ATOM 677 OG SER A 44 -4.790 -3.760 -13.390 1.00 0.00 O ATOM 0 H SER A 44 -6.090 -2.970 -9.435 1.00 0.00 H new ATOM 0 HA SER A 44 -4.451 -3.278 -11.029 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.673 -3.633 -12.542 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.090 -2.154 -13.279 1.00 0.00 H new ATOM 0 HG SER A 44 -5.147 -4.052 -14.255 1.00 0.00 H new ATOM 683 N ASP A 45 -4.140 -0.627 -10.362 1.00 0.00 N ATOM 684 CA ASP A 45 -3.519 0.726 -10.383 1.00 0.00 C ATOM 685 C ASP A 45 -2.048 0.609 -9.980 1.00 0.00 C ATOM 686 O ASP A 45 -1.639 -0.371 -9.390 1.00 0.00 O ATOM 687 CB ASP A 45 -4.253 1.630 -9.388 1.00 0.00 C ATOM 688 CG ASP A 45 -3.271 2.137 -8.330 1.00 0.00 C ATOM 689 OD1 ASP A 45 -2.783 1.321 -7.566 1.00 0.00 O ATOM 690 OD2 ASP A 45 -3.025 3.331 -8.301 1.00 0.00 O ATOM 0 H ASP A 45 -4.175 -1.067 -9.443 1.00 0.00 H new ATOM 0 HA ASP A 45 -3.589 1.152 -11.384 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -4.705 2.472 -9.912 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.064 1.079 -8.911 1.00 0.00 H new ATOM 695 N PRO A 46 -1.255 1.601 -10.292 1.00 0.00 N ATOM 696 CA PRO A 46 0.195 1.601 -9.951 1.00 0.00 C ATOM 697 C PRO A 46 0.421 1.471 -8.441 1.00 0.00 C ATOM 698 O PRO A 46 0.614 2.445 -7.741 1.00 0.00 O ATOM 699 CB PRO A 46 0.710 2.952 -10.469 1.00 0.00 C ATOM 700 CG PRO A 46 -0.504 3.790 -10.709 1.00 0.00 C ATOM 701 CD PRO A 46 -1.650 2.826 -11.001 1.00 0.00 C ATOM 0 HA PRO A 46 0.717 0.755 -10.397 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.371 3.422 -9.742 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.284 2.825 -11.387 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.728 4.405 -9.838 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -0.346 4.469 -11.547 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.602 3.212 -10.636 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -1.765 2.651 -12.071 1.00 0.00 H new ATOM 709 N VAL A 47 0.400 0.268 -7.935 1.00 0.00 N ATOM 710 CA VAL A 47 0.616 0.069 -6.476 1.00 0.00 C ATOM 711 C VAL A 47 1.897 0.793 -6.057 1.00 0.00 C ATOM 712 O VAL A 47 2.989 0.283 -6.208 1.00 0.00 O ATOM 713 CB VAL A 47 0.754 -1.421 -6.191 1.00 0.00 C ATOM 714 CG1 VAL A 47 1.028 -1.630 -4.710 1.00 0.00 C ATOM 715 CG2 VAL A 47 -0.544 -2.137 -6.561 1.00 0.00 C ATOM 0 H VAL A 47 0.242 -0.586 -8.471 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.229 0.470 -5.916 1.00 0.00 H new ATOM 0 HB VAL A 47 1.577 -1.824 -6.781 1.00 0.00 H new ATOM 0 HG11 VAL A 47 1.127 -2.696 -4.505 1.00 0.00 H new ATOM 0 HG12 VAL A 47 1.952 -1.121 -4.435 1.00 0.00 H new ATOM 0 HG13 VAL A 47 0.202 -1.223 -4.126 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -0.443 -3.203 -6.356 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -1.365 -1.730 -5.970 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.752 -1.989 -7.621 1.00 0.00 H new ATOM 725 N GLN A 48 1.771 1.981 -5.533 1.00 0.00 N ATOM 726 CA GLN A 48 2.976 2.741 -5.106 1.00 0.00 C ATOM 727 C GLN A 48 3.658 1.991 -3.974 1.00 0.00 C ATOM 728 O GLN A 48 4.773 1.525 -4.102 1.00 0.00 O ATOM 729 CB GLN A 48 2.561 4.129 -4.616 1.00 0.00 C ATOM 730 CG GLN A 48 2.805 5.151 -5.723 1.00 0.00 C ATOM 731 CD GLN A 48 2.015 6.427 -5.425 1.00 0.00 C ATOM 732 OE1 GLN A 48 1.841 6.795 -4.280 1.00 0.00 O ATOM 733 NE2 GLN A 48 1.525 7.123 -6.415 1.00 0.00 N ATOM 0 H GLN A 48 0.882 2.458 -5.382 1.00 0.00 H new ATOM 0 HA GLN A 48 3.660 2.846 -5.948 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.508 4.127 -4.333 1.00 0.00 H new ATOM 0 HB3 GLN A 48 3.130 4.398 -3.726 1.00 0.00 H new ATOM 0 HG2 GLN A 48 3.869 5.378 -5.795 1.00 0.00 H new ATOM 0 HG3 GLN A 48 2.501 4.739 -6.686 1.00 0.00 H new ATOM 0 HE21 GLN A 48 1.671 6.815 -7.376 1.00 0.00 H new ATOM 0 HE22 GLN A 48 0.997 7.975 -6.227 1.00 0.00 H new ATOM 742 N ARG A 49 2.992 1.861 -2.865 1.00 0.00 N ATOM 743 CA ARG A 49 3.604 1.126 -1.723 1.00 0.00 C ATOM 744 C ARG A 49 2.503 0.554 -0.835 1.00 0.00 C ATOM 745 O ARG A 49 1.622 1.256 -0.392 1.00 0.00 O ATOM 746 CB ARG A 49 4.500 2.058 -0.892 1.00 0.00 C ATOM 747 CG ARG A 49 4.397 3.500 -1.398 1.00 0.00 C ATOM 748 CD ARG A 49 5.059 4.438 -0.389 1.00 0.00 C ATOM 749 NE ARG A 49 5.212 5.792 -0.993 1.00 0.00 N ATOM 750 CZ ARG A 49 6.109 5.997 -1.918 1.00 0.00 C ATOM 751 NH1 ARG A 49 6.873 5.016 -2.315 1.00 0.00 N ATOM 752 NH2 ARG A 49 6.244 7.183 -2.446 1.00 0.00 N ATOM 0 H ARG A 49 2.055 2.229 -2.698 1.00 0.00 H new ATOM 0 HA ARG A 49 4.217 0.317 -2.120 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.206 2.013 0.157 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.535 1.721 -0.948 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.882 3.592 -2.370 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.351 3.775 -1.536 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.456 4.499 0.517 1.00 0.00 H new ATOM 0 HD3 ARG A 49 6.033 4.046 -0.098 1.00 0.00 H new ATOM 0 HE ARG A 49 4.615 6.559 -0.683 1.00 0.00 H new ATOM 0 HH11 ARG A 49 6.769 4.089 -1.902 1.00 0.00 H new ATOM 0 HH12 ARG A 49 7.574 5.176 -3.038 1.00 0.00 H new ATOM 0 HH21 ARG A 49 5.648 7.950 -2.135 1.00 0.00 H new ATOM 0 HH22 ARG A 49 6.946 7.342 -3.169 1.00 0.00 H new ATOM 766 N ILE A 50 2.541 -0.716 -0.565 1.00 0.00 N ATOM 767 CA ILE A 50 1.482 -1.305 0.286 1.00 0.00 C ATOM 768 C ILE A 50 1.868 -1.207 1.745 1.00 0.00 C ATOM 769 O ILE A 50 3.022 -1.311 2.109 1.00 0.00 O ATOM 770 CB ILE A 50 1.257 -2.767 -0.057 1.00 0.00 C ATOM 771 CG1 ILE A 50 1.495 -2.967 -1.553 1.00 0.00 C ATOM 772 CG2 ILE A 50 -0.181 -3.137 0.313 1.00 0.00 C ATOM 773 CD1 ILE A 50 1.133 -4.397 -1.962 1.00 0.00 C ATOM 0 H ILE A 50 3.254 -1.367 -0.894 1.00 0.00 H new ATOM 0 HA ILE A 50 0.564 -0.747 0.103 1.00 0.00 H new ATOM 0 HB ILE A 50 1.945 -3.406 0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 50 0.896 -2.256 -2.122 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.539 -2.766 -1.792 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -0.360 -4.185 0.073 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -0.335 -2.978 1.380 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.874 -2.512 -0.250 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.307 -4.525 -3.030 1.00 0.00 H new ATOM 0 HD12 ILE A 50 1.751 -5.102 -1.406 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.082 -4.584 -1.741 1.00 0.00 H new ATOM 785 N GLU A 51 0.897 -1.003 2.573 1.00 0.00 N ATOM 786 CA GLU A 51 1.165 -0.886 4.029 1.00 0.00 C ATOM 787 C GLU A 51 0.117 -1.658 4.820 1.00 0.00 C ATOM 788 O GLU A 51 -1.008 -1.831 4.393 1.00 0.00 O ATOM 789 CB GLU A 51 1.141 0.585 4.420 1.00 0.00 C ATOM 790 CG GLU A 51 2.011 1.351 3.430 1.00 0.00 C ATOM 791 CD GLU A 51 2.143 2.808 3.877 1.00 0.00 C ATOM 792 OE1 GLU A 51 2.973 3.072 4.732 1.00 0.00 O ATOM 793 OE2 GLU A 51 1.414 3.636 3.356 1.00 0.00 O ATOM 0 H GLU A 51 -0.083 -0.911 2.306 1.00 0.00 H new ATOM 0 HA GLU A 51 2.144 -1.308 4.255 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.120 0.967 4.405 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.515 0.715 5.436 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.997 0.890 3.365 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.571 1.305 2.434 1.00 0.00 H new ATOM 800 N GLN A 52 0.490 -2.130 5.971 1.00 0.00 N ATOM 801 CA GLN A 52 -0.462 -2.907 6.810 1.00 0.00 C ATOM 802 C GLN A 52 -1.214 -1.961 7.748 1.00 0.00 C ATOM 803 O GLN A 52 -0.687 -0.958 8.187 1.00 0.00 O ATOM 804 CB GLN A 52 0.310 -3.937 7.637 1.00 0.00 C ATOM 805 CG GLN A 52 1.096 -3.225 8.739 1.00 0.00 C ATOM 806 CD GLN A 52 2.264 -4.105 9.184 1.00 0.00 C ATOM 807 OE1 GLN A 52 3.378 -3.934 8.731 1.00 0.00 O ATOM 808 NE2 GLN A 52 2.056 -5.050 10.062 1.00 0.00 N ATOM 0 H GLN A 52 1.420 -2.011 6.372 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.176 -3.418 6.165 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -0.380 -4.657 8.076 1.00 0.00 H new ATOM 0 HB3 GLN A 52 0.990 -4.498 6.996 1.00 0.00 H new ATOM 0 HG2 GLN A 52 1.467 -2.267 8.374 1.00 0.00 H new ATOM 0 HG3 GLN A 52 0.444 -3.013 9.586 1.00 0.00 H new ATOM 0 HE21 GLN A 52 1.121 -5.195 10.443 1.00 0.00 H new ATOM 0 HE22 GLN A 52 2.828 -5.643 10.366 1.00 0.00 H new ATOM 817 N CYS A 53 -2.442 -2.273 8.057 1.00 0.00 N ATOM 818 CA CYS A 53 -3.228 -1.395 8.964 1.00 0.00 C ATOM 819 C CYS A 53 -4.272 -2.232 9.705 1.00 0.00 C ATOM 820 O CYS A 53 -4.530 -3.366 9.359 1.00 0.00 O ATOM 821 CB CYS A 53 -3.937 -0.320 8.140 1.00 0.00 C ATOM 822 SG CYS A 53 -3.205 1.296 8.496 1.00 0.00 S ATOM 0 H CYS A 53 -2.935 -3.100 7.719 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.559 -0.924 9.684 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -3.849 -0.545 7.077 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.001 -0.309 8.376 1.00 0.00 H new ATOM 0 HG CYS A 53 -3.807 2.209 7.793 1.00 0.00 H new ATOM 827 N THR A 54 -4.880 -1.681 10.721 1.00 0.00 N ATOM 828 CA THR A 54 -5.909 -2.449 11.470 1.00 0.00 C ATOM 829 C THR A 54 -7.237 -2.370 10.715 1.00 0.00 C ATOM 830 O THR A 54 -7.415 -1.550 9.837 1.00 0.00 O ATOM 831 CB THR A 54 -6.078 -1.856 12.872 1.00 0.00 C ATOM 832 OG1 THR A 54 -5.116 -0.829 13.067 1.00 0.00 O ATOM 833 CG2 THR A 54 -5.876 -2.952 13.918 1.00 0.00 C ATOM 0 H THR A 54 -4.708 -0.735 11.062 1.00 0.00 H new ATOM 0 HA THR A 54 -5.597 -3.490 11.559 1.00 0.00 H new ATOM 0 HB THR A 54 -7.080 -1.440 12.974 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.480 0.024 12.752 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.996 -2.530 14.916 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.614 -3.740 13.766 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.874 -3.369 13.819 1.00 0.00 H new ATOM 841 N ARG A 55 -8.164 -3.229 11.030 1.00 0.00 N ATOM 842 CA ARG A 55 -9.468 -3.211 10.310 1.00 0.00 C ATOM 843 C ARG A 55 -10.240 -1.928 10.623 1.00 0.00 C ATOM 844 O ARG A 55 -10.426 -1.084 9.769 1.00 0.00 O ATOM 845 CB ARG A 55 -10.300 -4.424 10.734 1.00 0.00 C ATOM 846 CG ARG A 55 -9.421 -5.676 10.725 1.00 0.00 C ATOM 847 CD ARG A 55 -10.269 -6.900 11.076 1.00 0.00 C ATOM 848 NE ARG A 55 -9.794 -7.481 12.364 1.00 0.00 N ATOM 849 CZ ARG A 55 -10.560 -8.298 13.033 1.00 0.00 C ATOM 850 NH1 ARG A 55 -11.742 -8.608 12.574 1.00 0.00 N ATOM 851 NH2 ARG A 55 -10.144 -8.807 14.161 1.00 0.00 N ATOM 0 H ARG A 55 -8.076 -3.942 11.754 1.00 0.00 H new ATOM 0 HA ARG A 55 -9.276 -3.249 9.238 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.713 -4.264 11.730 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -11.143 -4.554 10.056 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.965 -5.806 9.743 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.607 -5.567 11.442 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.319 -6.617 11.157 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -10.200 -7.643 10.282 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.870 -7.240 12.722 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.067 -8.211 11.692 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.341 -9.247 13.097 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.220 -8.566 14.519 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.743 -9.446 14.684 1.00 0.00 H new ATOM 865 N GLY A 56 -10.710 -1.780 11.829 1.00 0.00 N ATOM 866 CA GLY A 56 -11.488 -0.557 12.178 1.00 0.00 C ATOM 867 C GLY A 56 -10.579 0.676 12.190 1.00 0.00 C ATOM 868 O GLY A 56 -10.833 1.626 12.904 1.00 0.00 O ATOM 0 H GLY A 56 -10.590 -2.451 12.588 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -12.294 -0.414 11.458 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -11.953 -0.682 13.156 1.00 0.00 H new ATOM 872 N SER A 57 -9.525 0.678 11.414 1.00 0.00 N ATOM 873 CA SER A 57 -8.621 1.865 11.407 1.00 0.00 C ATOM 874 C SER A 57 -9.037 2.825 10.296 1.00 0.00 C ATOM 875 O SER A 57 -8.967 4.029 10.444 1.00 0.00 O ATOM 876 CB SER A 57 -7.180 1.416 11.169 1.00 0.00 C ATOM 877 OG SER A 57 -6.684 0.785 12.341 1.00 0.00 O ATOM 0 H SER A 57 -9.254 -0.083 10.791 1.00 0.00 H new ATOM 0 HA SER A 57 -8.692 2.370 12.371 1.00 0.00 H new ATOM 0 HB2 SER A 57 -7.136 0.727 10.325 1.00 0.00 H new ATOM 0 HB3 SER A 57 -6.558 2.273 10.913 1.00 0.00 H new ATOM 0 HG SER A 57 -6.127 1.417 12.842 1.00 0.00 H new ATOM 883 N LEU A 58 -9.461 2.299 9.182 1.00 0.00 N ATOM 884 CA LEU A 58 -9.875 3.168 8.045 1.00 0.00 C ATOM 885 C LEU A 58 -11.398 3.304 8.021 1.00 0.00 C ATOM 886 O LEU A 58 -12.097 2.658 8.777 1.00 0.00 O ATOM 887 CB LEU A 58 -9.400 2.556 6.729 1.00 0.00 C ATOM 888 CG LEU A 58 -8.108 1.768 6.951 1.00 0.00 C ATOM 889 CD1 LEU A 58 -7.601 1.252 5.606 1.00 0.00 C ATOM 890 CD2 LEU A 58 -7.052 2.685 7.570 1.00 0.00 C ATOM 0 H LEU A 58 -9.539 1.297 9.009 1.00 0.00 H new ATOM 0 HA LEU A 58 -9.427 4.154 8.171 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -10.171 1.899 6.325 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -9.233 3.342 5.993 1.00 0.00 H new ATOM 0 HG LEU A 58 -8.300 0.930 7.621 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -6.680 0.689 5.756 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.354 0.603 5.158 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -7.407 2.095 4.943 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.131 2.124 7.729 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.857 3.521 6.898 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -7.415 3.065 8.525 1.00 0.00 H new ATOM 902 N PHE A 59 -11.910 4.148 7.157 1.00 0.00 N ATOM 903 CA PHE A 59 -13.388 4.346 7.071 1.00 0.00 C ATOM 904 C PHE A 59 -13.888 3.867 5.707 1.00 0.00 C ATOM 905 O PHE A 59 -13.670 4.504 4.698 1.00 0.00 O ATOM 906 CB PHE A 59 -13.711 5.832 7.244 1.00 0.00 C ATOM 907 CG PHE A 59 -13.143 6.321 8.554 1.00 0.00 C ATOM 908 CD1 PHE A 59 -13.905 6.231 9.725 1.00 0.00 C ATOM 909 CD2 PHE A 59 -11.854 6.866 8.598 1.00 0.00 C ATOM 910 CE1 PHE A 59 -13.378 6.685 10.940 1.00 0.00 C ATOM 911 CE2 PHE A 59 -11.328 7.320 9.813 1.00 0.00 C ATOM 912 CZ PHE A 59 -12.089 7.230 10.983 1.00 0.00 C ATOM 0 H PHE A 59 -11.363 4.710 6.505 1.00 0.00 H new ATOM 0 HA PHE A 59 -13.880 3.773 7.857 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -13.292 6.405 6.417 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -14.790 5.985 7.223 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -14.900 5.811 9.691 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -11.266 6.936 7.695 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -13.965 6.615 11.844 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -10.334 7.740 9.847 1.00 0.00 H new ATOM 0 HZ PHE A 59 -11.682 7.581 11.920 1.00 0.00 H new ATOM 922 N MET A 60 -14.558 2.746 5.672 1.00 0.00 N ATOM 923 CA MET A 60 -15.069 2.214 4.375 1.00 0.00 C ATOM 924 C MET A 60 -16.244 3.060 3.878 1.00 0.00 C ATOM 925 O MET A 60 -17.049 3.543 4.650 1.00 0.00 O ATOM 926 CB MET A 60 -15.530 0.767 4.565 1.00 0.00 C ATOM 927 CG MET A 60 -15.263 -0.029 3.286 1.00 0.00 C ATOM 928 SD MET A 60 -15.845 -1.728 3.500 1.00 0.00 S ATOM 929 CE MET A 60 -14.257 -2.550 3.220 1.00 0.00 C ATOM 0 H MET A 60 -14.774 2.174 6.488 1.00 0.00 H new ATOM 0 HA MET A 60 -14.268 2.254 3.637 1.00 0.00 H new ATOM 0 HB2 MET A 60 -15.002 0.314 5.404 1.00 0.00 H new ATOM 0 HB3 MET A 60 -16.593 0.742 4.806 1.00 0.00 H new ATOM 0 HG2 MET A 60 -15.771 0.437 2.442 1.00 0.00 H new ATOM 0 HG3 MET A 60 -14.197 -0.024 3.058 1.00 0.00 H new ATOM 0 HE1 MET A 60 -14.386 -3.629 3.306 1.00 0.00 H new ATOM 0 HE2 MET A 60 -13.892 -2.307 2.222 1.00 0.00 H new ATOM 0 HE3 MET A 60 -13.535 -2.210 3.963 1.00 0.00 H new ATOM 939 N CYS A 61 -16.347 3.237 2.588 1.00 0.00 N ATOM 940 CA CYS A 61 -17.468 4.043 2.022 1.00 0.00 C ATOM 941 C CYS A 61 -18.768 3.242 2.113 1.00 0.00 C ATOM 942 O CYS A 61 -18.778 2.039 1.942 1.00 0.00 O ATOM 943 CB CYS A 61 -17.167 4.363 0.555 1.00 0.00 C ATOM 944 SG CYS A 61 -17.978 5.914 0.093 1.00 0.00 S ATOM 0 H CYS A 61 -15.699 2.856 1.898 1.00 0.00 H new ATOM 0 HA CYS A 61 -17.574 4.970 2.585 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -16.091 4.445 0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -17.518 3.553 -0.084 1.00 0.00 H new ATOM 0 HG CYS A 61 -18.088 5.978 -1.201 1.00 0.00 H new ATOM 1051 N ARG A 69 -14.011 2.971 -1.088 1.00 0.00 N ATOM 1052 CA ARG A 69 -12.715 3.696 -0.970 1.00 0.00 C ATOM 1053 C ARG A 69 -12.438 4.018 0.500 1.00 0.00 C ATOM 1054 O ARG A 69 -12.936 4.987 1.036 1.00 0.00 O ATOM 1055 CB ARG A 69 -12.782 4.996 -1.776 1.00 0.00 C ATOM 1056 CG ARG A 69 -12.363 4.722 -3.222 1.00 0.00 C ATOM 1057 CD ARG A 69 -10.847 4.878 -3.354 1.00 0.00 C ATOM 1058 NE ARG A 69 -10.397 4.283 -4.644 1.00 0.00 N ATOM 1059 CZ ARG A 69 -10.512 4.964 -5.752 1.00 0.00 C ATOM 1060 NH1 ARG A 69 -11.019 6.166 -5.730 1.00 0.00 N ATOM 1061 NH2 ARG A 69 -10.119 4.442 -6.882 1.00 0.00 N ATOM 0 HA ARG A 69 -11.913 3.069 -1.359 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -13.794 5.401 -1.750 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -12.127 5.746 -1.332 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -12.662 3.715 -3.514 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -12.870 5.413 -3.896 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -10.574 5.933 -3.313 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -10.346 4.386 -2.520 1.00 0.00 H new ATOM 0 HE ARG A 69 -9.999 3.344 -4.661 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -11.326 6.574 -4.847 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -11.109 6.698 -6.596 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -9.722 3.502 -6.899 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -10.209 4.974 -7.748 1.00 0.00 H new ATOM 1075 N THR A 70 -11.645 3.213 1.157 1.00 0.00 N ATOM 1076 CA THR A 70 -11.341 3.482 2.591 1.00 0.00 C ATOM 1077 C THR A 70 -10.625 4.826 2.712 1.00 0.00 C ATOM 1078 O THR A 70 -10.346 5.481 1.727 1.00 0.00 O ATOM 1079 CB THR A 70 -10.433 2.387 3.150 1.00 0.00 C ATOM 1080 OG1 THR A 70 -9.713 1.780 2.086 1.00 0.00 O ATOM 1081 CG2 THR A 70 -11.270 1.331 3.872 1.00 0.00 C ATOM 0 H THR A 70 -11.197 2.385 0.764 1.00 0.00 H new ATOM 0 HA THR A 70 -12.275 3.501 3.153 1.00 0.00 H new ATOM 0 HB THR A 70 -9.733 2.830 3.858 1.00 0.00 H new ATOM 0 HG1 THR A 70 -9.175 2.458 1.627 1.00 0.00 H new ATOM 0 HG21 THR A 70 -10.615 0.555 4.267 1.00 0.00 H new ATOM 0 HG22 THR A 70 -11.815 1.797 4.692 1.00 0.00 H new ATOM 0 HG23 THR A 70 -11.978 0.887 3.172 1.00 0.00 H new ATOM 1089 N TYR A 71 -10.317 5.242 3.911 1.00 0.00 N ATOM 1090 CA TYR A 71 -9.616 6.538 4.085 1.00 0.00 C ATOM 1091 C TYR A 71 -8.993 6.597 5.477 1.00 0.00 C ATOM 1092 O TYR A 71 -9.108 5.674 6.256 1.00 0.00 O ATOM 1093 CB TYR A 71 -10.615 7.674 3.932 1.00 0.00 C ATOM 1094 CG TYR A 71 -10.795 7.989 2.466 1.00 0.00 C ATOM 1095 CD1 TYR A 71 -9.812 8.714 1.780 1.00 0.00 C ATOM 1096 CD2 TYR A 71 -11.943 7.556 1.790 1.00 0.00 C ATOM 1097 CE1 TYR A 71 -9.978 9.005 0.420 1.00 0.00 C ATOM 1098 CE2 TYR A 71 -12.108 7.847 0.431 1.00 0.00 C ATOM 1099 CZ TYR A 71 -11.126 8.572 -0.255 1.00 0.00 C ATOM 1100 OH TYR A 71 -11.289 8.860 -1.594 1.00 0.00 O ATOM 0 H TYR A 71 -10.522 4.738 4.774 1.00 0.00 H new ATOM 0 HA TYR A 71 -8.834 6.633 3.332 1.00 0.00 H new ATOM 0 HB2 TYR A 71 -11.571 7.395 4.375 1.00 0.00 H new ATOM 0 HB3 TYR A 71 -10.263 8.557 4.465 1.00 0.00 H new ATOM 0 HD1 TYR A 71 -8.926 9.048 2.300 1.00 0.00 H new ATOM 0 HD2 TYR A 71 -12.701 6.997 2.318 1.00 0.00 H new ATOM 0 HE1 TYR A 71 -9.220 9.564 -0.109 1.00 0.00 H new ATOM 0 HE2 TYR A 71 -12.993 7.512 -0.089 1.00 0.00 H new ATOM 0 HH TYR A 71 -11.816 8.152 -2.019 1.00 0.00 H new ATOM 1110 N LEU A 72 -8.327 7.677 5.782 1.00 0.00 N ATOM 1111 CA LEU A 72 -7.675 7.814 7.114 1.00 0.00 C ATOM 1112 C LEU A 72 -8.419 8.854 7.951 1.00 0.00 C ATOM 1113 O LEU A 72 -8.146 9.026 9.122 1.00 0.00 O ATOM 1114 CB LEU A 72 -6.219 8.261 6.936 1.00 0.00 C ATOM 1115 CG LEU A 72 -5.810 8.150 5.463 1.00 0.00 C ATOM 1116 CD1 LEU A 72 -4.356 8.601 5.305 1.00 0.00 C ATOM 1117 CD2 LEU A 72 -5.939 6.697 5.000 1.00 0.00 C ATOM 0 H LEU A 72 -8.206 8.476 5.160 1.00 0.00 H new ATOM 0 HA LEU A 72 -7.702 6.850 7.621 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -6.102 9.290 7.277 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -5.563 7.644 7.551 1.00 0.00 H new ATOM 0 HG LEU A 72 -6.461 8.783 4.860 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -4.063 8.523 4.258 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -4.258 9.636 5.633 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -3.710 7.966 5.911 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -5.647 6.622 3.952 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -5.289 6.064 5.604 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -6.972 6.369 5.113 1.00 0.00 H new ATOM 1129 N SER A 73 -9.354 9.553 7.369 1.00 0.00 N ATOM 1130 CA SER A 73 -10.095 10.576 8.155 1.00 0.00 C ATOM 1131 C SER A 73 -11.443 10.856 7.498 1.00 0.00 C ATOM 1132 O SER A 73 -11.525 11.100 6.311 1.00 0.00 O ATOM 1133 CB SER A 73 -9.277 11.867 8.207 1.00 0.00 C ATOM 1134 OG SER A 73 -10.019 12.865 8.896 1.00 0.00 O ATOM 0 H SER A 73 -9.634 9.461 6.393 1.00 0.00 H new ATOM 0 HA SER A 73 -10.258 10.204 9.166 1.00 0.00 H new ATOM 0 HB2 SER A 73 -8.328 11.690 8.712 1.00 0.00 H new ATOM 0 HB3 SER A 73 -9.043 12.204 7.197 1.00 0.00 H new ATOM 0 HG SER A 73 -9.497 13.694 8.933 1.00 0.00 H new ATOM 1140 N GLN A 74 -12.502 10.818 8.266 1.00 0.00 N ATOM 1141 CA GLN A 74 -13.855 11.083 7.699 1.00 0.00 C ATOM 1142 C GLN A 74 -13.778 12.272 6.743 1.00 0.00 C ATOM 1143 O GLN A 74 -14.560 12.396 5.824 1.00 0.00 O ATOM 1144 CB GLN A 74 -14.829 11.403 8.834 1.00 0.00 C ATOM 1145 CG GLN A 74 -16.129 10.622 8.630 1.00 0.00 C ATOM 1146 CD GLN A 74 -15.895 9.147 8.961 1.00 0.00 C ATOM 1147 OE1 GLN A 74 -15.458 8.344 8.029 1.00 0.00 O flip ATOM 1148 NE2 GLN A 74 -16.112 8.720 10.077 1.00 0.00 N flip ATOM 0 H GLN A 74 -12.486 10.614 9.265 1.00 0.00 H new ATOM 0 HA GLN A 74 -14.204 10.203 7.159 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -14.383 11.142 9.794 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -15.036 12.473 8.859 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -16.914 11.029 9.268 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -16.470 10.725 7.600 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -16.453 9.347 10.805 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -15.953 7.734 10.286 1.00 0.00 H new ATOM 1157 N ARG A 75 -12.841 13.149 6.961 1.00 0.00 N ATOM 1158 CA ARG A 75 -12.706 14.342 6.079 1.00 0.00 C ATOM 1159 C ARG A 75 -12.352 13.917 4.651 1.00 0.00 C ATOM 1160 O ARG A 75 -12.778 14.531 3.694 1.00 0.00 O ATOM 1161 CB ARG A 75 -11.595 15.239 6.624 1.00 0.00 C ATOM 1162 CG ARG A 75 -11.370 16.415 5.674 1.00 0.00 C ATOM 1163 CD ARG A 75 -10.077 16.198 4.887 1.00 0.00 C ATOM 1164 NE ARG A 75 -9.884 17.322 3.927 1.00 0.00 N ATOM 1165 CZ ARG A 75 -8.983 17.231 2.988 1.00 0.00 C ATOM 1166 NH1 ARG A 75 -8.249 16.157 2.889 1.00 0.00 N ATOM 1167 NH2 ARG A 75 -8.815 18.216 2.148 1.00 0.00 N ATOM 0 H ARG A 75 -12.158 13.092 7.716 1.00 0.00 H new ATOM 0 HA ARG A 75 -13.654 14.879 6.061 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -11.863 15.606 7.615 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -10.674 14.667 6.735 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -12.213 16.509 4.989 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -11.312 17.346 6.238 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -9.229 16.139 5.569 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -10.120 15.251 4.350 1.00 0.00 H new ATOM 0 HE ARG A 75 -10.457 18.163 4.004 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.379 15.388 3.546 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -7.545 16.087 2.155 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -9.388 19.056 2.226 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -8.111 18.145 1.414 1.00 0.00 H new ATOM 1181 N ASP A 76 -11.579 12.880 4.495 1.00 0.00 N ATOM 1182 CA ASP A 76 -11.206 12.443 3.121 1.00 0.00 C ATOM 1183 C ASP A 76 -12.329 11.578 2.564 1.00 0.00 C ATOM 1184 O ASP A 76 -12.659 11.630 1.394 1.00 0.00 O ATOM 1185 CB ASP A 76 -9.906 11.641 3.172 1.00 0.00 C ATOM 1186 CG ASP A 76 -9.292 11.577 1.772 1.00 0.00 C ATOM 1187 OD1 ASP A 76 -10.017 11.802 0.817 1.00 0.00 O ATOM 1188 OD2 ASP A 76 -8.107 11.304 1.679 1.00 0.00 O ATOM 0 H ASP A 76 -11.191 12.319 5.253 1.00 0.00 H new ATOM 0 HA ASP A 76 -11.057 13.312 2.480 1.00 0.00 H new ATOM 0 HB2 ASP A 76 -9.206 12.106 3.867 1.00 0.00 H new ATOM 0 HB3 ASP A 76 -10.101 10.634 3.542 1.00 0.00 H new ATOM 1193 N LEU A 77 -12.944 10.809 3.411 1.00 0.00 N ATOM 1194 CA LEU A 77 -14.066 9.963 2.964 1.00 0.00 C ATOM 1195 C LEU A 77 -15.245 10.877 2.732 1.00 0.00 C ATOM 1196 O LEU A 77 -16.045 10.659 1.856 1.00 0.00 O ATOM 1197 CB LEU A 77 -14.399 8.955 4.059 1.00 0.00 C ATOM 1198 CG LEU A 77 -15.758 8.308 3.797 1.00 0.00 C ATOM 1199 CD1 LEU A 77 -15.667 6.816 4.112 1.00 0.00 C ATOM 1200 CD2 LEU A 77 -16.813 8.955 4.700 1.00 0.00 C ATOM 0 H LEU A 77 -12.712 10.733 4.401 1.00 0.00 H new ATOM 0 HA LEU A 77 -13.816 9.419 2.053 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -13.626 8.187 4.102 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -14.408 9.453 5.029 1.00 0.00 H new ATOM 0 HG LEU A 77 -16.039 8.449 2.753 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -16.633 6.346 3.928 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.912 6.355 3.475 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -15.391 6.681 5.158 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -17.783 8.494 4.514 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -16.537 8.810 5.744 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -16.871 10.022 4.485 1.00 0.00 H new ATOM 1212 N GLN A 78 -15.344 11.923 3.497 1.00 0.00 N ATOM 1213 CA GLN A 78 -16.467 12.857 3.281 1.00 0.00 C ATOM 1214 C GLN A 78 -16.204 13.540 1.957 1.00 0.00 C ATOM 1215 O GLN A 78 -17.103 13.818 1.170 1.00 0.00 O ATOM 1216 CB GLN A 78 -16.537 13.892 4.408 1.00 0.00 C ATOM 1217 CG GLN A 78 -17.763 14.789 4.206 1.00 0.00 C ATOM 1218 CD GLN A 78 -19.038 13.959 4.377 1.00 0.00 C ATOM 1219 OE1 GLN A 78 -19.552 13.347 3.344 1.00 0.00 O flip ATOM 1220 NE2 GLN A 78 -19.574 13.868 5.464 1.00 0.00 N flip ATOM 0 H GLN A 78 -14.703 12.167 4.252 1.00 0.00 H new ATOM 0 HA GLN A 78 -17.419 12.327 3.274 1.00 0.00 H new ATOM 0 HB2 GLN A 78 -16.596 13.390 5.374 1.00 0.00 H new ATOM 0 HB3 GLN A 78 -15.630 14.496 4.418 1.00 0.00 H new ATOM 0 HG2 GLN A 78 -17.750 15.608 4.926 1.00 0.00 H new ATOM 0 HG3 GLN A 78 -17.739 15.237 3.213 1.00 0.00 H new ATOM 0 HE21 GLN A 78 -19.174 14.345 6.272 1.00 0.00 H new ATOM 0 HE22 GLN A 78 -20.424 13.314 5.569 1.00 0.00 H new ATOM 1229 N ALA A 79 -14.956 13.774 1.690 1.00 0.00 N ATOM 1230 CA ALA A 79 -14.597 14.403 0.411 1.00 0.00 C ATOM 1231 C ALA A 79 -14.832 13.387 -0.691 1.00 0.00 C ATOM 1232 O ALA A 79 -14.975 13.732 -1.843 1.00 0.00 O ATOM 1233 CB ALA A 79 -13.126 14.815 0.427 1.00 0.00 C ATOM 0 H ALA A 79 -14.173 13.555 2.306 1.00 0.00 H new ATOM 0 HA ALA A 79 -15.203 15.293 0.245 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -12.868 15.280 -0.524 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -12.956 15.525 1.236 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -12.503 13.934 0.581 1.00 0.00 H new ATOM 1239 N HIS A 80 -14.881 12.125 -0.353 1.00 0.00 N ATOM 1240 CA HIS A 80 -15.104 11.110 -1.418 1.00 0.00 C ATOM 1241 C HIS A 80 -16.568 11.155 -1.849 1.00 0.00 C ATOM 1242 O HIS A 80 -16.888 11.126 -3.020 1.00 0.00 O ATOM 1243 CB HIS A 80 -14.748 9.715 -0.899 1.00 0.00 C ATOM 1244 CG HIS A 80 -15.125 8.688 -1.928 1.00 0.00 C ATOM 1245 ND1 HIS A 80 -14.284 8.337 -2.971 1.00 0.00 N ATOM 1246 CD2 HIS A 80 -16.254 7.926 -2.083 1.00 0.00 C ATOM 1247 CE1 HIS A 80 -14.916 7.400 -3.702 1.00 0.00 C ATOM 1248 NE2 HIS A 80 -16.121 7.113 -3.203 1.00 0.00 N ATOM 0 H HIS A 80 -14.778 11.761 0.594 1.00 0.00 H new ATOM 0 HA HIS A 80 -14.466 11.331 -2.273 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -13.681 9.656 -0.685 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -15.272 9.518 0.036 1.00 0.00 H new ATOM 0 HD1 HIS A 80 -13.356 8.719 -3.152 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -17.116 7.953 -1.433 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -14.499 6.937 -4.584 1.00 0.00 H new ATOM 1256 N ILE A 81 -17.454 11.232 -0.902 1.00 0.00 N ATOM 1257 CA ILE A 81 -18.906 11.288 -1.230 1.00 0.00 C ATOM 1258 C ILE A 81 -19.202 12.474 -2.124 1.00 0.00 C ATOM 1259 O ILE A 81 -19.854 12.346 -3.136 1.00 0.00 O ATOM 1260 CB ILE A 81 -19.732 11.457 0.041 1.00 0.00 C ATOM 1261 CG1 ILE A 81 -19.072 10.716 1.191 1.00 0.00 C ATOM 1262 CG2 ILE A 81 -21.145 10.925 -0.181 1.00 0.00 C ATOM 1263 CD1 ILE A 81 -18.742 9.277 0.790 1.00 0.00 C ATOM 0 H ILE A 81 -17.236 11.259 0.094 1.00 0.00 H new ATOM 0 HA ILE A 81 -19.165 10.357 -1.734 1.00 0.00 H new ATOM 0 HB ILE A 81 -19.788 12.517 0.289 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -18.160 11.234 1.488 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -19.734 10.715 2.057 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -21.728 11.049 0.731 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -21.619 11.478 -0.993 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -21.099 9.867 -0.441 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -18.270 8.765 1.628 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -19.660 8.756 0.516 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -18.061 9.284 -0.061 1.00 0.00 H new ATOM 1275 N ASN A 82 -18.757 13.635 -1.753 1.00 0.00 N ATOM 1276 CA ASN A 82 -19.065 14.818 -2.594 1.00 0.00 C ATOM 1277 C ASN A 82 -18.206 14.797 -3.845 1.00 0.00 C ATOM 1278 O ASN A 82 -18.499 15.468 -4.814 1.00 0.00 O ATOM 1279 CB ASN A 82 -18.805 16.103 -1.816 1.00 0.00 C ATOM 1280 CG ASN A 82 -17.471 16.006 -1.088 1.00 0.00 C ATOM 1281 OD1 ASN A 82 -16.499 15.537 -1.642 1.00 0.00 O ATOM 1282 ND2 ASN A 82 -17.386 16.440 0.141 1.00 0.00 N ATOM 0 H ASN A 82 -18.201 13.817 -0.917 1.00 0.00 H new ATOM 0 HA ASN A 82 -20.117 14.783 -2.876 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -18.797 16.955 -2.496 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -19.609 16.274 -1.100 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -16.498 16.386 0.641 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -18.207 16.833 0.601 1.00 0.00 H new ATOM 1289 N HIS A 83 -17.140 14.051 -3.840 1.00 0.00 N ATOM 1290 CA HIS A 83 -16.277 14.035 -5.048 1.00 0.00 C ATOM 1291 C HIS A 83 -16.764 13.006 -6.075 1.00 0.00 C ATOM 1292 O HIS A 83 -16.459 13.130 -7.244 1.00 0.00 O ATOM 1293 CB HIS A 83 -14.829 13.722 -4.666 1.00 0.00 C ATOM 1294 CG HIS A 83 -14.214 14.926 -4.006 1.00 0.00 C ATOM 1295 ND1 HIS A 83 -14.751 16.124 -3.602 1.00 0.00 N flip ATOM 1296 CD2 HIS A 83 -12.865 14.986 -3.684 1.00 0.00 C flip ATOM 1297 CE1 HIS A 83 -13.753 16.912 -3.040 1.00 0.00 C flip ATOM 1298 NE2 HIS A 83 -12.637 16.184 -3.112 1.00 0.00 N flip ATOM 0 H HIS A 83 -16.833 13.462 -3.066 1.00 0.00 H new ATOM 0 HA HIS A 83 -16.331 15.026 -5.499 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -14.796 12.867 -3.991 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -14.258 13.449 -5.554 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -15.730 16.394 -3.699 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -12.132 14.213 -3.860 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -13.859 17.906 -2.631 1.00 0.00 H new ATOM 1307 N ARG A 84 -17.480 11.978 -5.663 1.00 0.00 N ATOM 1308 CA ARG A 84 -17.922 10.947 -6.659 1.00 0.00 C ATOM 1309 C ARG A 84 -19.426 10.663 -6.567 1.00 0.00 C ATOM 1310 O ARG A 84 -20.035 10.257 -7.536 1.00 0.00 O ATOM 1311 CB ARG A 84 -17.140 9.641 -6.439 1.00 0.00 C ATOM 1312 CG ARG A 84 -15.700 9.945 -5.993 1.00 0.00 C ATOM 1313 CD ARG A 84 -14.923 10.604 -7.140 1.00 0.00 C ATOM 1314 NE ARG A 84 -13.660 9.850 -7.379 1.00 0.00 N ATOM 1315 CZ ARG A 84 -12.870 10.194 -8.358 1.00 0.00 C ATOM 1316 NH1 ARG A 84 -13.188 11.196 -9.132 1.00 0.00 N ATOM 1317 NH2 ARG A 84 -11.763 9.535 -8.566 1.00 0.00 N ATOM 0 H ARG A 84 -17.771 11.813 -4.700 1.00 0.00 H new ATOM 0 HA ARG A 84 -17.718 11.345 -7.653 1.00 0.00 H new ATOM 0 HB2 ARG A 84 -17.640 9.033 -5.685 1.00 0.00 H new ATOM 0 HB3 ARG A 84 -17.127 9.059 -7.360 1.00 0.00 H new ATOM 0 HG2 ARG A 84 -15.711 10.604 -5.125 1.00 0.00 H new ATOM 0 HG3 ARG A 84 -15.203 9.024 -5.688 1.00 0.00 H new ATOM 0 HD2 ARG A 84 -15.530 10.616 -8.046 1.00 0.00 H new ATOM 0 HD3 ARG A 84 -14.699 11.642 -6.893 1.00 0.00 H new ATOM 0 HE ARG A 84 -13.413 9.065 -6.777 1.00 0.00 H new ATOM 0 HH11 ARG A 84 -14.054 11.710 -8.971 1.00 0.00 H new ATOM 0 HH12 ARG A 84 -12.570 11.465 -9.898 1.00 0.00 H new ATOM 0 HH21 ARG A 84 -11.515 8.751 -7.963 1.00 0.00 H new ATOM 0 HH22 ARG A 84 -11.145 9.804 -9.332 1.00 0.00 H new ATOM 1331 N HIS A 85 -20.031 10.860 -5.427 1.00 0.00 N ATOM 1332 CA HIS A 85 -21.492 10.585 -5.304 1.00 0.00 C ATOM 1333 C HIS A 85 -22.255 11.898 -5.403 1.00 0.00 C ATOM 1334 O HIS A 85 -23.202 12.024 -6.156 1.00 0.00 O ATOM 1335 CB HIS A 85 -21.775 9.928 -3.952 1.00 0.00 C ATOM 1336 CG HIS A 85 -20.824 8.783 -3.743 1.00 0.00 C ATOM 1337 ND1 HIS A 85 -21.261 7.483 -3.548 1.00 0.00 N ATOM 1338 CD2 HIS A 85 -19.454 8.730 -3.693 1.00 0.00 C ATOM 1339 CE1 HIS A 85 -20.172 6.708 -3.391 1.00 0.00 C ATOM 1340 NE2 HIS A 85 -19.043 7.418 -3.472 1.00 0.00 N ATOM 0 H HIS A 85 -19.579 11.198 -4.578 1.00 0.00 H new ATOM 0 HA HIS A 85 -21.810 9.915 -6.103 1.00 0.00 H new ATOM 0 HB2 HIS A 85 -21.664 10.658 -3.150 1.00 0.00 H new ATOM 0 HB3 HIS A 85 -22.804 9.571 -3.917 1.00 0.00 H new ATOM 0 HD2 HIS A 85 -18.794 9.577 -3.808 1.00 0.00 H new ATOM 0 HE1 HIS A 85 -20.206 5.642 -3.220 1.00 0.00 H new ATOM 0 HE2 HIS A 85 -18.087 7.073 -3.390 1.00 0.00 H new