USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 336 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 37 THR OG1 : rot -147:sc= -1.96! USER MOD Set 1.2: A 43 HIS : no HE2:sc= -10.5! C(o=-12!,f=-15!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -10.4! C(o=-16!,f=-19!) USER MOD Set 2.2: A 36 TYR OH : rot 133:sc= -5.47! USER MOD Set 3.1: A 32 CYS SG : rot -62:sc= -6.31! USER MOD Set 3.2: A 41 CYS SG : rot 21:sc= -6.18! USER MOD Set 4.1: A 6 CYS SG : rot 165:sc= 0.628! USER MOD Set 4.2: A 11 ASN : amide:sc= -0.157 K(o=0.59,f=-4.3!) USER MOD Set 4.3: A 14 CYS SG : rot -158:sc= -0.392! USER MOD Set 4.4: A 19 CYS SG : rot -91:sc= 0.301! USER MOD Set 4.5: A 30 CYS SG : rot -135:sc= 0.211! USER MOD Single : A 1 VAL N :NH3+ -153:sc= -0.228 (180deg=-1.46!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 129:sc= 0.492 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.838! USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00822 USER MOD Single : A 18 GLN : amide:sc= -0.475 X(o=-0.48,f=-0.071) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 47:sc= 1.16 USER MOD Single : A 27 GLN : amide:sc= -5.67! C(o=-5.7!,f=-11!) USER MOD Single : A 28 ASN : amide:sc= -0.0732 K(o=-0.073,f=-1.2) USER MOD Single : A 29 TYR OH : rot 180:sc= 0.6 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.195 10.486 -6.113 1.00 0.00 N ATOM 2 CA VAL A 1 -9.459 11.951 -6.032 1.00 0.00 C ATOM 3 C VAL A 1 -8.212 12.687 -5.537 1.00 0.00 C ATOM 4 O VAL A 1 -7.620 13.474 -6.249 1.00 0.00 O ATOM 5 CB VAL A 1 -10.601 12.093 -5.027 1.00 0.00 C ATOM 6 CG1 VAL A 1 -11.031 13.560 -4.945 1.00 0.00 C ATOM 7 CG2 VAL A 1 -11.788 11.239 -5.479 1.00 0.00 C ATOM 0 H1 VAL A 1 -9.811 10.062 -6.836 1.00 0.00 H new ATOM 0 H2 VAL A 1 -8.200 10.326 -6.369 1.00 0.00 H new ATOM 0 H3 VAL A 1 -9.390 10.047 -5.191 1.00 0.00 H new ATOM 0 HA VAL A 1 -9.715 12.379 -7.001 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.264 11.758 -4.046 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -11.846 13.661 -4.228 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -10.187 14.169 -4.623 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -11.367 13.896 -5.926 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -12.603 11.340 -4.762 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -12.124 11.574 -6.460 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -11.483 10.194 -5.537 1.00 0.00 H new ATOM 19 N SER A 2 -7.808 12.437 -4.321 1.00 0.00 N ATOM 20 CA SER A 2 -6.599 13.124 -3.782 1.00 0.00 C ATOM 21 C SER A 2 -5.771 12.156 -2.934 1.00 0.00 C ATOM 22 O SER A 2 -6.201 11.705 -1.890 1.00 0.00 O ATOM 23 CB SER A 2 -7.142 14.262 -2.920 1.00 0.00 C ATOM 24 OG SER A 2 -6.573 15.491 -3.354 1.00 0.00 O ATOM 0 H SER A 2 -8.262 11.788 -3.678 1.00 0.00 H new ATOM 0 HA SER A 2 -5.945 13.488 -4.574 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.229 14.304 -2.995 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.901 14.086 -1.871 1.00 0.00 H new ATOM 0 HG SER A 2 -6.920 16.224 -2.804 1.00 0.00 H new ATOM 30 N ILE A 3 -4.584 11.836 -3.372 1.00 0.00 N ATOM 31 CA ILE A 3 -3.726 10.900 -2.590 1.00 0.00 C ATOM 32 C ILE A 3 -2.343 11.516 -2.368 1.00 0.00 C ATOM 33 O ILE A 3 -1.862 12.292 -3.170 1.00 0.00 O ATOM 34 CB ILE A 3 -3.617 9.644 -3.451 1.00 0.00 C ATOM 35 CG1 ILE A 3 -2.858 8.569 -2.672 1.00 0.00 C ATOM 36 CG2 ILE A 3 -2.861 9.969 -4.740 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.828 7.468 -2.240 1.00 0.00 C ATOM 0 H ILE A 3 -4.171 12.182 -4.238 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.143 10.684 -1.606 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.615 9.283 -3.701 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.066 8.148 -3.291 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.379 9.009 -1.798 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.784 9.071 -5.353 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.398 10.741 -5.292 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.861 10.327 -4.495 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.286 6.703 -1.685 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.604 7.895 -1.605 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.286 7.020 -3.122 1.00 0.00 H new ATOM 49 N THR A 4 -1.699 11.178 -1.284 1.00 0.00 N ATOM 50 CA THR A 4 -0.347 11.745 -1.015 1.00 0.00 C ATOM 51 C THR A 4 0.691 10.623 -0.943 1.00 0.00 C ATOM 52 O THR A 4 0.451 9.514 -1.377 1.00 0.00 O ATOM 53 CB THR A 4 -0.476 12.445 0.339 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.845 12.731 0.593 1.00 0.00 O ATOM 55 CG2 THR A 4 0.326 13.747 0.321 1.00 0.00 C ATOM 0 H THR A 4 -2.050 10.535 -0.574 1.00 0.00 H new ATOM 0 HA THR A 4 -0.021 12.429 -1.799 1.00 0.00 H new ATOM 0 HB THR A 4 -0.089 11.795 1.124 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.089 12.398 1.482 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.233 14.245 1.286 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.375 13.525 0.126 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.058 14.400 -0.462 1.00 0.00 H new ATOM 63 N LYS A 5 1.846 10.900 -0.399 1.00 0.00 N ATOM 64 CA LYS A 5 2.896 9.846 -0.305 1.00 0.00 C ATOM 65 C LYS A 5 3.461 9.782 1.118 1.00 0.00 C ATOM 66 O LYS A 5 3.430 10.749 1.851 1.00 0.00 O ATOM 67 CB LYS A 5 3.980 10.277 -1.292 1.00 0.00 C ATOM 68 CG LYS A 5 3.452 10.138 -2.720 1.00 0.00 C ATOM 69 CD LYS A 5 4.479 9.392 -3.575 1.00 0.00 C ATOM 70 CE LYS A 5 5.274 10.396 -4.412 1.00 0.00 C ATOM 71 NZ LYS A 5 5.798 9.608 -5.561 1.00 0.00 N ATOM 0 H LYS A 5 2.107 11.809 -0.017 1.00 0.00 H new ATOM 0 HA LYS A 5 2.505 8.855 -0.535 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.273 11.309 -1.100 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.871 9.663 -1.161 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.505 9.599 -2.718 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.257 11.123 -3.144 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.153 8.821 -2.937 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.975 8.678 -4.226 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.641 11.216 -4.751 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.085 10.838 -3.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.355 10.229 -6.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.402 8.839 -5.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.003 9.205 -6.097 1.00 0.00 H new ATOM 85 N CYS A 6 3.975 8.649 1.509 1.00 0.00 N ATOM 86 CA CYS A 6 4.543 8.522 2.882 1.00 0.00 C ATOM 87 C CYS A 6 5.986 9.035 2.908 1.00 0.00 C ATOM 88 O CYS A 6 6.434 9.701 1.996 1.00 0.00 O ATOM 89 CB CYS A 6 4.502 7.024 3.189 1.00 0.00 C ATOM 90 SG CYS A 6 2.781 6.470 3.266 1.00 0.00 S ATOM 0 H CYS A 6 4.027 7.805 0.938 1.00 0.00 H new ATOM 0 HA CYS A 6 3.986 9.105 3.615 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.039 6.470 2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.003 6.822 4.136 1.00 0.00 H new ATOM 0 HG CYS A 6 2.739 5.172 3.199 1.00 0.00 H new ATOM 95 N SER A 7 6.716 8.728 3.946 1.00 0.00 N ATOM 96 CA SER A 7 8.129 9.194 4.028 1.00 0.00 C ATOM 97 C SER A 7 9.063 8.004 4.264 1.00 0.00 C ATOM 98 O SER A 7 8.724 6.872 3.980 1.00 0.00 O ATOM 99 CB SER A 7 8.160 10.152 5.220 1.00 0.00 C ATOM 100 OG SER A 7 8.821 9.526 6.313 1.00 0.00 O ATOM 0 H SER A 7 6.395 8.175 4.740 1.00 0.00 H new ATOM 0 HA SER A 7 8.461 9.679 3.110 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.676 11.072 4.947 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.145 10.428 5.505 1.00 0.00 H new ATOM 0 HG SER A 7 8.843 10.139 7.077 1.00 0.00 H new ATOM 106 N SER A 8 10.237 8.248 4.780 1.00 0.00 N ATOM 107 CA SER A 8 11.189 7.128 5.030 1.00 0.00 C ATOM 108 C SER A 8 10.820 6.402 6.329 1.00 0.00 C ATOM 109 O SER A 8 10.001 6.864 7.098 1.00 0.00 O ATOM 110 CB SER A 8 12.558 7.793 5.158 1.00 0.00 C ATOM 111 OG SER A 8 12.684 8.802 4.165 1.00 0.00 O ATOM 0 H SER A 8 10.578 9.174 5.039 1.00 0.00 H new ATOM 0 HA SER A 8 11.171 6.384 4.234 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.673 8.227 6.151 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.348 7.051 5.041 1.00 0.00 H new ATOM 0 HG SER A 8 13.561 9.232 4.245 1.00 0.00 H new ATOM 117 N ASP A 9 11.416 5.267 6.577 1.00 0.00 N ATOM 118 CA ASP A 9 11.096 4.516 7.826 1.00 0.00 C ATOM 119 C ASP A 9 9.581 4.361 7.977 1.00 0.00 C ATOM 120 O ASP A 9 9.077 4.133 9.059 1.00 0.00 O ATOM 121 CB ASP A 9 11.664 5.373 8.957 1.00 0.00 C ATOM 122 CG ASP A 9 13.125 4.990 9.205 1.00 0.00 C ATOM 123 OD1 ASP A 9 13.350 3.973 9.841 1.00 0.00 O ATOM 124 OD2 ASP A 9 13.992 5.719 8.755 1.00 0.00 O ATOM 0 H ASP A 9 12.109 4.828 5.971 1.00 0.00 H new ATOM 0 HA ASP A 9 11.518 3.511 7.824 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.593 6.429 8.698 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.080 5.228 9.866 1.00 0.00 H new ATOM 129 N MET A 10 8.850 4.483 6.903 1.00 0.00 N ATOM 130 CA MET A 10 7.368 4.342 6.989 1.00 0.00 C ATOM 131 C MET A 10 6.887 3.232 6.048 1.00 0.00 C ATOM 132 O MET A 10 5.774 2.756 6.153 1.00 0.00 O ATOM 133 CB MET A 10 6.815 5.697 6.544 1.00 0.00 C ATOM 134 CG MET A 10 5.385 5.861 7.062 1.00 0.00 C ATOM 135 SD MET A 10 5.416 6.714 8.658 1.00 0.00 S ATOM 136 CE MET A 10 4.780 8.306 8.077 1.00 0.00 C ATOM 0 H MET A 10 9.214 4.674 5.970 1.00 0.00 H new ATOM 0 HA MET A 10 7.036 4.075 7.992 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.445 6.501 6.924 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.829 5.768 5.456 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.790 6.428 6.346 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.911 4.885 7.168 1.00 0.00 H new ATOM 0 HE1 MET A 10 4.716 9.000 8.915 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.452 8.712 7.321 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.789 8.166 7.645 1.00 0.00 H new ATOM 146 N ASN A 11 7.717 2.819 5.131 1.00 0.00 N ATOM 147 CA ASN A 11 7.307 1.742 4.184 1.00 0.00 C ATOM 148 C ASN A 11 7.650 0.367 4.761 1.00 0.00 C ATOM 149 O ASN A 11 8.294 -0.442 4.122 1.00 0.00 O ATOM 150 CB ASN A 11 8.113 2.007 2.913 1.00 0.00 C ATOM 151 CG ASN A 11 7.476 1.264 1.738 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.796 0.275 1.928 1.00 0.00 O ATOM 153 ND2 ASN A 11 7.669 1.701 0.524 1.00 0.00 N ATOM 0 H ASN A 11 8.661 3.180 4.996 1.00 0.00 H new ATOM 0 HA ASN A 11 6.233 1.745 3.995 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.144 3.077 2.706 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.143 1.679 3.049 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.249 1.212 -0.267 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.240 2.531 0.366 1.00 0.00 H new ATOM 160 N GLY A 12 7.226 0.093 5.965 1.00 0.00 N ATOM 161 CA GLY A 12 7.530 -1.231 6.578 1.00 0.00 C ATOM 162 C GLY A 12 6.246 -2.060 6.670 1.00 0.00 C ATOM 163 O GLY A 12 6.247 -3.168 7.169 1.00 0.00 O ATOM 0 H GLY A 12 6.683 0.728 6.550 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.273 -1.758 5.980 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.959 -1.094 7.571 1.00 0.00 H new ATOM 167 N TYR A 13 5.151 -1.535 6.191 1.00 0.00 N ATOM 168 CA TYR A 13 3.871 -2.298 6.254 1.00 0.00 C ATOM 169 C TYR A 13 3.661 -3.083 4.956 1.00 0.00 C ATOM 170 O TYR A 13 3.513 -4.289 4.967 1.00 0.00 O ATOM 171 CB TYR A 13 2.785 -1.234 6.424 1.00 0.00 C ATOM 172 CG TYR A 13 1.426 -1.886 6.373 1.00 0.00 C ATOM 173 CD1 TYR A 13 1.081 -2.852 7.324 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.510 -1.524 5.379 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.179 -3.456 7.282 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.752 -2.129 5.336 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.096 -3.095 6.289 1.00 0.00 C ATOM 178 OH TYR A 13 -2.341 -3.690 6.249 1.00 0.00 O ATOM 0 H TYR A 13 5.087 -0.613 5.760 1.00 0.00 H new ATOM 0 HA TYR A 13 3.859 -3.023 7.067 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.915 -0.715 7.374 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.870 -0.484 5.637 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.788 -3.131 8.091 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.776 -0.778 4.645 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.445 -4.202 8.017 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.459 -1.851 4.569 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.854 -3.325 5.498 1.00 0.00 H new ATOM 188 N CYS A 14 3.646 -2.409 3.839 1.00 0.00 N ATOM 189 CA CYS A 14 3.447 -3.120 2.542 1.00 0.00 C ATOM 190 C CYS A 14 4.799 -3.378 1.870 1.00 0.00 C ATOM 191 O CYS A 14 5.534 -2.461 1.561 1.00 0.00 O ATOM 192 CB CYS A 14 2.598 -2.170 1.697 1.00 0.00 C ATOM 193 SG CYS A 14 3.463 -0.591 1.508 1.00 0.00 S ATOM 0 H CYS A 14 3.763 -1.398 3.767 1.00 0.00 H new ATOM 0 HA CYS A 14 2.966 -4.090 2.670 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.405 -2.610 0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.630 -2.012 2.171 1.00 0.00 H new ATOM 0 HG CYS A 14 2.605 0.343 1.222 1.00 0.00 H new ATOM 198 N LEU A 15 5.132 -4.619 1.640 1.00 0.00 N ATOM 199 CA LEU A 15 6.437 -4.930 0.988 1.00 0.00 C ATOM 200 C LEU A 15 6.273 -4.976 -0.534 1.00 0.00 C ATOM 201 O LEU A 15 7.074 -4.438 -1.271 1.00 0.00 O ATOM 202 CB LEU A 15 6.842 -6.310 1.518 1.00 0.00 C ATOM 203 CG LEU A 15 6.767 -6.342 3.050 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.643 -7.480 3.575 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.267 -5.014 3.631 1.00 0.00 C ATOM 0 H LEU A 15 4.559 -5.429 1.875 1.00 0.00 H new ATOM 0 HA LEU A 15 7.190 -4.173 1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.186 -7.073 1.100 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.855 -6.548 1.193 1.00 0.00 H new ATOM 0 HG LEU A 15 5.731 -6.498 3.352 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.592 -7.506 4.664 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.287 -8.428 3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.675 -7.318 3.264 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.209 -5.048 4.719 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.301 -4.850 3.327 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.647 -4.198 3.260 1.00 0.00 H new ATOM 217 N HIS A 16 5.245 -5.624 -1.008 1.00 0.00 N ATOM 218 CA HIS A 16 5.033 -5.714 -2.483 1.00 0.00 C ATOM 219 C HIS A 16 3.841 -4.849 -2.900 1.00 0.00 C ATOM 220 O HIS A 16 2.727 -5.321 -3.005 1.00 0.00 O ATOM 221 CB HIS A 16 4.742 -7.193 -2.758 1.00 0.00 C ATOM 222 CG HIS A 16 5.665 -8.051 -1.938 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.468 -8.254 -0.583 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.798 -8.756 -2.263 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.458 -9.049 -0.143 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.298 -9.386 -1.126 1.00 0.00 N ATOM 0 H HIS A 16 4.542 -6.096 -0.439 1.00 0.00 H new ATOM 0 HA HIS A 16 5.898 -5.359 -3.044 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.705 -7.421 -2.514 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.875 -7.409 -3.818 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.234 -8.813 -3.249 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.562 -9.376 0.881 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.127 -9.977 -1.058 1.00 0.00 H new ATOM 234 N GLY A 17 4.068 -3.586 -3.138 1.00 0.00 N ATOM 235 CA GLY A 17 2.946 -2.694 -3.547 1.00 0.00 C ATOM 236 C GLY A 17 3.415 -1.238 -3.517 1.00 0.00 C ATOM 237 O GLY A 17 4.573 -0.953 -3.288 1.00 0.00 O ATOM 0 H GLY A 17 4.980 -3.134 -3.067 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.605 -2.957 -4.548 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.098 -2.828 -2.876 1.00 0.00 H new ATOM 241 N GLN A 18 2.522 -0.313 -3.748 1.00 0.00 N ATOM 242 CA GLN A 18 2.921 1.126 -3.733 1.00 0.00 C ATOM 243 C GLN A 18 2.407 1.807 -2.461 1.00 0.00 C ATOM 244 O GLN A 18 1.348 1.486 -1.957 1.00 0.00 O ATOM 245 CB GLN A 18 2.261 1.735 -4.972 1.00 0.00 C ATOM 246 CG GLN A 18 2.948 1.203 -6.230 1.00 0.00 C ATOM 247 CD GLN A 18 3.628 2.357 -6.967 1.00 0.00 C ATOM 248 OE1 GLN A 18 3.588 2.429 -8.179 1.00 0.00 O ATOM 249 NE2 GLN A 18 4.257 3.272 -6.280 1.00 0.00 N ATOM 0 H GLN A 18 1.537 -0.490 -3.946 1.00 0.00 H new ATOM 0 HA GLN A 18 4.004 1.253 -3.744 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.200 1.486 -4.991 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.333 2.822 -4.938 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.684 0.445 -5.962 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.217 0.722 -6.881 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.291 3.212 -5.262 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.714 4.047 -6.761 1.00 0.00 H new ATOM 258 N CYS A 19 3.152 2.745 -1.939 1.00 0.00 N ATOM 259 CA CYS A 19 2.711 3.448 -0.699 1.00 0.00 C ATOM 260 C CYS A 19 2.006 4.760 -1.052 1.00 0.00 C ATOM 261 O CYS A 19 2.506 5.562 -1.817 1.00 0.00 O ATOM 262 CB CYS A 19 3.999 3.725 0.077 1.00 0.00 C ATOM 263 SG CYS A 19 3.603 3.992 1.823 1.00 0.00 S ATOM 0 H CYS A 19 4.047 3.055 -2.318 1.00 0.00 H new ATOM 0 HA CYS A 19 2.003 2.855 -0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.687 2.886 -0.027 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.501 4.602 -0.332 1.00 0.00 H new ATOM 0 HG CYS A 19 3.397 5.258 2.033 1.00 0.00 H new ATOM 268 N ILE A 20 0.846 4.982 -0.498 1.00 0.00 N ATOM 269 CA ILE A 20 0.101 6.239 -0.795 1.00 0.00 C ATOM 270 C ILE A 20 -0.632 6.726 0.460 1.00 0.00 C ATOM 271 O ILE A 20 -0.602 6.090 1.495 1.00 0.00 O ATOM 272 CB ILE A 20 -0.906 5.858 -1.880 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.583 4.538 -1.503 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.195 5.722 -3.230 1.00 0.00 C ATOM 275 CD1 ILE A 20 -0.713 3.345 -1.914 1.00 0.00 C ATOM 0 H ILE A 20 0.380 4.346 0.149 1.00 0.00 H new ATOM 0 HA ILE A 20 0.763 7.044 -1.115 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.663 6.638 -1.963 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.763 4.510 -0.428 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.555 4.470 -1.991 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.920 5.450 -3.997 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.273 6.671 -3.492 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.569 4.948 -3.162 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.213 2.417 -1.637 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.555 3.364 -2.992 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.249 3.404 -1.406 1.00 0.00 H new ATOM 287 N TYR A 21 -1.292 7.847 0.373 1.00 0.00 N ATOM 288 CA TYR A 21 -2.034 8.377 1.554 1.00 0.00 C ATOM 289 C TYR A 21 -3.479 8.689 1.158 1.00 0.00 C ATOM 290 O TYR A 21 -3.733 9.264 0.117 1.00 0.00 O ATOM 291 CB TYR A 21 -1.292 9.655 1.942 1.00 0.00 C ATOM 292 CG TYR A 21 -2.123 10.445 2.923 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.135 11.292 2.458 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.880 10.332 4.297 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.905 12.027 3.367 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.650 11.067 5.207 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.663 11.914 4.742 1.00 0.00 C ATOM 298 OH TYR A 21 -4.423 12.638 5.638 1.00 0.00 O ATOM 0 H TYR A 21 -1.350 8.422 -0.468 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.074 7.667 2.380 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.327 9.407 2.384 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.091 10.255 1.054 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.322 11.379 1.398 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.099 9.678 4.655 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.686 12.681 3.008 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.462 10.980 6.267 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.126 12.443 6.551 1.00 0.00 H new ATOM 308 N LEU A 22 -4.432 8.306 1.964 1.00 0.00 N ATOM 309 CA LEU A 22 -5.857 8.580 1.602 1.00 0.00 C ATOM 310 C LEU A 22 -6.336 9.904 2.206 1.00 0.00 C ATOM 311 O LEU A 22 -6.130 10.180 3.373 1.00 0.00 O ATOM 312 CB LEU A 22 -6.644 7.404 2.179 1.00 0.00 C ATOM 313 CG LEU A 22 -7.034 6.439 1.055 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.206 7.019 0.263 1.00 0.00 C ATOM 315 CD2 LEU A 22 -5.846 6.222 0.111 1.00 0.00 C ATOM 0 H LEU A 22 -4.291 7.820 2.849 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.990 8.674 0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.043 6.884 2.925 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.538 7.767 2.686 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.323 5.485 1.495 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.481 6.331 -0.536 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.058 7.163 0.927 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.915 7.977 -0.168 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.134 5.534 -0.684 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.548 7.176 -0.324 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.010 5.801 0.669 1.00 0.00 H new ATOM 327 N VAL A 23 -6.978 10.723 1.414 1.00 0.00 N ATOM 328 CA VAL A 23 -7.479 12.032 1.929 1.00 0.00 C ATOM 329 C VAL A 23 -8.909 11.890 2.461 1.00 0.00 C ATOM 330 O VAL A 23 -9.301 12.564 3.392 1.00 0.00 O ATOM 331 CB VAL A 23 -7.447 12.973 0.726 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.498 12.536 -0.293 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.751 14.398 1.194 1.00 0.00 C ATOM 0 H VAL A 23 -7.177 10.541 0.430 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.872 12.404 2.755 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.461 12.941 0.263 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.474 13.208 -1.151 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.285 11.519 -0.623 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.486 12.569 0.166 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.729 15.074 0.339 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.738 14.427 1.655 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.002 14.710 1.922 1.00 0.00 H new ATOM 343 N ASP A 24 -9.688 11.012 1.888 1.00 0.00 N ATOM 344 CA ASP A 24 -11.085 10.830 2.382 1.00 0.00 C ATOM 345 C ASP A 24 -11.050 9.991 3.658 1.00 0.00 C ATOM 346 O ASP A 24 -11.963 10.006 4.458 1.00 0.00 O ATOM 347 CB ASP A 24 -11.813 10.085 1.263 1.00 0.00 C ATOM 348 CG ASP A 24 -13.322 10.129 1.517 1.00 0.00 C ATOM 349 OD1 ASP A 24 -13.718 10.709 2.514 1.00 0.00 O ATOM 350 OD2 ASP A 24 -14.055 9.582 0.709 1.00 0.00 O ATOM 0 H ASP A 24 -9.421 10.416 1.104 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.582 11.772 2.616 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.582 10.539 0.299 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.471 9.051 1.218 1.00 0.00 H new ATOM 355 N MET A 25 -9.976 9.283 3.854 1.00 0.00 N ATOM 356 CA MET A 25 -9.819 8.453 5.076 1.00 0.00 C ATOM 357 C MET A 25 -8.393 8.635 5.588 1.00 0.00 C ATOM 358 O MET A 25 -7.618 7.702 5.631 1.00 0.00 O ATOM 359 CB MET A 25 -10.057 7.012 4.620 1.00 0.00 C ATOM 360 CG MET A 25 -11.430 6.909 3.954 1.00 0.00 C ATOM 361 SD MET A 25 -11.938 5.173 3.882 1.00 0.00 S ATOM 362 CE MET A 25 -13.472 5.424 2.957 1.00 0.00 C ATOM 0 H MET A 25 -9.188 9.244 3.208 1.00 0.00 H new ATOM 0 HA MET A 25 -10.507 8.722 5.878 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.278 6.707 3.921 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.003 6.336 5.473 1.00 0.00 H new ATOM 0 HG2 MET A 25 -12.162 7.490 4.514 1.00 0.00 H new ATOM 0 HG3 MET A 25 -11.391 7.329 2.949 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.961 4.463 2.796 1.00 0.00 H new ATOM 0 HE2 MET A 25 -14.135 6.079 3.523 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.245 5.882 1.994 1.00 0.00 H new ATOM 372 N SER A 26 -8.048 9.850 5.942 1.00 0.00 N ATOM 373 CA SER A 26 -6.668 10.165 6.429 1.00 0.00 C ATOM 374 C SER A 26 -6.026 8.960 7.119 1.00 0.00 C ATOM 375 O SER A 26 -6.112 8.793 8.319 1.00 0.00 O ATOM 376 CB SER A 26 -6.853 11.314 7.417 1.00 0.00 C ATOM 377 OG SER A 26 -7.560 10.844 8.558 1.00 0.00 O ATOM 0 H SER A 26 -8.678 10.652 5.913 1.00 0.00 H new ATOM 0 HA SER A 26 -6.004 10.427 5.605 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.883 11.712 7.715 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.402 12.129 6.946 1.00 0.00 H new ATOM 0 HG SER A 26 -7.170 9.996 8.858 1.00 0.00 H new ATOM 383 N GLN A 27 -5.378 8.125 6.357 1.00 0.00 N ATOM 384 CA GLN A 27 -4.716 6.929 6.941 1.00 0.00 C ATOM 385 C GLN A 27 -3.659 6.399 5.968 1.00 0.00 C ATOM 386 O GLN A 27 -3.564 6.842 4.836 1.00 0.00 O ATOM 387 CB GLN A 27 -5.837 5.905 7.144 1.00 0.00 C ATOM 388 CG GLN A 27 -6.203 5.261 5.806 1.00 0.00 C ATOM 389 CD GLN A 27 -7.720 5.090 5.719 1.00 0.00 C ATOM 390 OE1 GLN A 27 -8.443 5.529 6.590 1.00 0.00 O ATOM 391 NE2 GLN A 27 -8.236 4.465 4.695 1.00 0.00 N ATOM 0 H GLN A 27 -5.279 8.222 5.346 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.206 7.149 7.879 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.518 5.139 7.851 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.712 6.392 7.575 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.849 5.882 4.983 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.711 4.293 5.710 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.628 4.096 3.963 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.247 4.346 4.627 1.00 0.00 H new ATOM 400 N ASN A 28 -2.868 5.456 6.398 1.00 0.00 N ATOM 401 CA ASN A 28 -1.818 4.899 5.501 1.00 0.00 C ATOM 402 C ASN A 28 -2.430 3.885 4.534 1.00 0.00 C ATOM 403 O ASN A 28 -2.926 2.849 4.932 1.00 0.00 O ATOM 404 CB ASN A 28 -0.819 4.215 6.434 1.00 0.00 C ATOM 405 CG ASN A 28 -0.150 5.263 7.326 1.00 0.00 C ATOM 406 OD1 ASN A 28 -0.757 5.768 8.250 1.00 0.00 O ATOM 407 ND2 ASN A 28 1.084 5.613 7.087 1.00 0.00 N ATOM 0 H ASN A 28 -2.903 5.047 7.332 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.345 5.670 4.893 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.329 3.472 7.048 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.066 3.684 5.851 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.539 6.310 7.676 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.593 5.189 6.312 1.00 0.00 H new ATOM 414 N TYR A 29 -2.395 4.176 3.264 1.00 0.00 N ATOM 415 CA TYR A 29 -2.968 3.234 2.262 1.00 0.00 C ATOM 416 C TYR A 29 -1.837 2.521 1.518 1.00 0.00 C ATOM 417 O TYR A 29 -0.818 3.108 1.217 1.00 0.00 O ATOM 418 CB TYR A 29 -3.766 4.125 1.313 1.00 0.00 C ATOM 419 CG TYR A 29 -4.513 3.274 0.317 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.814 2.524 -0.637 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.911 3.243 0.344 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.516 1.744 -1.563 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.612 2.466 -0.583 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.915 1.715 -1.536 1.00 0.00 C ATOM 425 OH TYR A 29 -6.607 0.947 -2.451 1.00 0.00 O ATOM 0 H TYR A 29 -1.993 5.029 2.875 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.589 2.459 2.712 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.467 4.738 1.879 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.096 4.808 0.791 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.734 2.547 -0.658 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.449 3.820 1.082 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.978 1.164 -2.299 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.692 2.445 -0.564 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.570 1.039 -2.293 1.00 0.00 H new ATOM 435 N CYS A 30 -1.997 1.260 1.227 1.00 0.00 N ATOM 436 CA CYS A 30 -0.914 0.526 0.511 1.00 0.00 C ATOM 437 C CYS A 30 -1.505 -0.448 -0.511 1.00 0.00 C ATOM 438 O CYS A 30 -2.123 -1.433 -0.158 1.00 0.00 O ATOM 439 CB CYS A 30 -0.166 -0.238 1.604 1.00 0.00 C ATOM 440 SG CYS A 30 1.021 0.866 2.407 1.00 0.00 S ATOM 0 H CYS A 30 -2.825 0.708 1.452 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.261 1.201 -0.042 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.871 -0.627 2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.352 -1.095 1.174 1.00 0.00 H new ATOM 0 HG CYS A 30 2.160 0.254 2.543 1.00 0.00 H new ATOM 445 N ARG A 31 -1.311 -0.188 -1.777 1.00 0.00 N ATOM 446 CA ARG A 31 -1.853 -1.115 -2.814 1.00 0.00 C ATOM 447 C ARG A 31 -0.910 -2.307 -2.973 1.00 0.00 C ATOM 448 O ARG A 31 0.209 -2.168 -3.425 1.00 0.00 O ATOM 449 CB ARG A 31 -1.913 -0.297 -4.105 1.00 0.00 C ATOM 450 CG ARG A 31 -2.047 -1.242 -5.305 1.00 0.00 C ATOM 451 CD ARG A 31 -3.357 -2.028 -5.200 1.00 0.00 C ATOM 452 NE ARG A 31 -4.384 -1.142 -5.815 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.203 -0.465 -5.057 1.00 0.00 C ATOM 454 NH1 ARG A 31 -6.217 -1.063 -4.496 1.00 0.00 N ATOM 455 NH2 ARG A 31 -5.007 0.811 -4.861 1.00 0.00 N ATOM 0 H ARG A 31 -0.804 0.621 -2.137 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.835 -1.507 -2.549 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.759 0.390 -4.074 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.013 0.310 -4.205 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.028 -0.671 -6.233 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.201 -1.929 -5.335 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.290 -2.980 -5.726 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.600 -2.254 -4.162 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.447 -1.064 -6.830 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.370 -2.060 -4.650 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.857 -0.534 -3.904 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.214 1.279 -5.300 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.647 1.340 -4.269 1.00 0.00 H new ATOM 469 N CYS A 32 -1.348 -3.475 -2.597 1.00 0.00 N ATOM 470 CA CYS A 32 -0.466 -4.673 -2.719 1.00 0.00 C ATOM 471 C CYS A 32 -0.452 -5.184 -4.161 1.00 0.00 C ATOM 472 O CYS A 32 -1.198 -4.720 -5.002 1.00 0.00 O ATOM 473 CB CYS A 32 -1.075 -5.723 -1.785 1.00 0.00 C ATOM 474 SG CYS A 32 -0.831 -5.207 -0.066 1.00 0.00 S ATOM 0 H CYS A 32 -2.275 -3.654 -2.211 1.00 0.00 H new ATOM 0 HA CYS A 32 0.566 -4.444 -2.454 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.138 -5.840 -1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.608 -6.693 -1.956 1.00 0.00 H new ATOM 0 HG CYS A 32 0.442 -5.131 0.188 1.00 0.00 H new ATOM 479 N GLU A 33 0.393 -6.133 -4.451 1.00 0.00 N ATOM 480 CA GLU A 33 0.459 -6.672 -5.837 1.00 0.00 C ATOM 481 C GLU A 33 -0.683 -7.662 -6.067 1.00 0.00 C ATOM 482 O GLU A 33 -0.739 -8.716 -5.466 1.00 0.00 O ATOM 483 CB GLU A 33 1.813 -7.378 -5.919 1.00 0.00 C ATOM 484 CG GLU A 33 1.822 -8.342 -7.108 1.00 0.00 C ATOM 485 CD GLU A 33 3.257 -8.542 -7.594 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.117 -7.786 -7.172 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.474 -9.447 -8.382 1.00 0.00 O ATOM 0 H GLU A 33 1.041 -6.559 -3.788 1.00 0.00 H new ATOM 0 HA GLU A 33 0.361 -5.894 -6.594 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.611 -6.643 -6.028 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.006 -7.923 -4.995 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.389 -9.299 -6.817 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.206 -7.946 -7.915 1.00 0.00 H new ATOM 494 N VAL A 34 -1.596 -7.329 -6.935 1.00 0.00 N ATOM 495 CA VAL A 34 -2.735 -8.250 -7.206 1.00 0.00 C ATOM 496 C VAL A 34 -2.213 -9.676 -7.389 1.00 0.00 C ATOM 497 O VAL A 34 -1.684 -10.028 -8.425 1.00 0.00 O ATOM 498 CB VAL A 34 -3.370 -7.732 -8.499 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.627 -8.544 -8.808 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.752 -6.260 -8.330 1.00 0.00 C ATOM 0 H VAL A 34 -1.603 -6.460 -7.468 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.456 -8.275 -6.389 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.656 -7.832 -9.317 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.080 -8.176 -9.728 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.361 -9.594 -8.929 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.337 -8.441 -7.988 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -4.204 -5.893 -9.252 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.465 -6.161 -7.512 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.859 -5.676 -8.106 1.00 0.00 H new ATOM 510 N GLY A 35 -2.356 -10.500 -6.387 1.00 0.00 N ATOM 511 CA GLY A 35 -1.862 -11.902 -6.498 1.00 0.00 C ATOM 512 C GLY A 35 -1.387 -12.390 -5.127 1.00 0.00 C ATOM 513 O GLY A 35 -1.164 -13.566 -4.919 1.00 0.00 O ATOM 0 H GLY A 35 -2.793 -10.263 -5.497 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.656 -12.549 -6.870 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.044 -11.954 -7.217 1.00 0.00 H new ATOM 517 N TYR A 36 -1.230 -11.496 -4.188 1.00 0.00 N ATOM 518 CA TYR A 36 -0.772 -11.909 -2.831 1.00 0.00 C ATOM 519 C TYR A 36 -1.946 -12.490 -2.041 1.00 0.00 C ATOM 520 O TYR A 36 -3.068 -12.503 -2.508 1.00 0.00 O ATOM 521 CB TYR A 36 -0.268 -10.624 -2.176 1.00 0.00 C ATOM 522 CG TYR A 36 1.228 -10.702 -2.008 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.766 -11.369 -0.904 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.075 -10.111 -2.953 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.152 -11.447 -0.741 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.463 -10.188 -2.791 1.00 0.00 C ATOM 527 CZ TYR A 36 4.002 -10.858 -1.685 1.00 0.00 C ATOM 528 OH TYR A 36 5.371 -10.934 -1.524 1.00 0.00 O ATOM 0 H TYR A 36 -1.399 -10.497 -4.303 1.00 0.00 H new ATOM 0 HA TYR A 36 0.002 -12.676 -2.867 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.532 -9.762 -2.789 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.747 -10.484 -1.207 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.111 -11.824 -0.176 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.658 -9.596 -3.806 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.567 -11.962 0.113 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.118 -9.731 -3.518 1.00 0.00 H new ATOM 0 HH TYR A 36 5.785 -11.203 -2.370 1.00 0.00 H new ATOM 538 N THR A 37 -1.708 -12.978 -0.852 1.00 0.00 N ATOM 539 CA THR A 37 -2.838 -13.557 -0.060 1.00 0.00 C ATOM 540 C THR A 37 -3.059 -12.764 1.231 1.00 0.00 C ATOM 541 O THR A 37 -3.565 -13.276 2.208 1.00 0.00 O ATOM 542 CB THR A 37 -2.442 -15.011 0.247 1.00 0.00 C ATOM 543 OG1 THR A 37 -2.978 -15.391 1.506 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.917 -15.163 0.282 1.00 0.00 C ATOM 0 H THR A 37 -0.795 -13.002 -0.398 1.00 0.00 H new ATOM 0 HA THR A 37 -3.775 -13.513 -0.614 1.00 0.00 H new ATOM 0 HB THR A 37 -2.841 -15.652 -0.539 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.365 -16.014 1.948 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.660 -16.199 0.501 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.501 -14.882 -0.686 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.504 -14.516 1.056 1.00 0.00 H new ATOM 552 N GLY A 38 -2.696 -11.513 1.241 1.00 0.00 N ATOM 553 CA GLY A 38 -2.897 -10.694 2.469 1.00 0.00 C ATOM 554 C GLY A 38 -3.181 -9.242 2.083 1.00 0.00 C ATOM 555 O GLY A 38 -2.876 -8.810 0.988 1.00 0.00 O ATOM 0 H GLY A 38 -2.270 -11.022 0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.727 -11.094 3.052 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.010 -10.745 3.100 1.00 0.00 H new ATOM 559 N VAL A 39 -3.755 -8.483 2.976 1.00 0.00 N ATOM 560 CA VAL A 39 -4.051 -7.054 2.665 1.00 0.00 C ATOM 561 C VAL A 39 -2.831 -6.188 2.992 1.00 0.00 C ATOM 562 O VAL A 39 -2.931 -4.988 3.152 1.00 0.00 O ATOM 563 CB VAL A 39 -5.228 -6.686 3.567 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.486 -5.180 3.481 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.478 -7.443 3.112 1.00 0.00 C ATOM 0 H VAL A 39 -4.032 -8.790 3.908 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.285 -6.897 1.612 1.00 0.00 H new ATOM 0 HB VAL A 39 -4.994 -6.957 4.596 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.326 -4.917 4.124 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.597 -4.639 3.806 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.719 -4.909 2.451 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.317 -7.180 3.756 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.712 -7.173 2.082 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.296 -8.516 3.173 1.00 0.00 H new ATOM 575 N ARG A 40 -1.681 -6.796 3.092 1.00 0.00 N ATOM 576 CA ARG A 40 -0.446 -6.024 3.408 1.00 0.00 C ATOM 577 C ARG A 40 0.724 -6.560 2.577 1.00 0.00 C ATOM 578 O ARG A 40 1.876 -6.367 2.910 1.00 0.00 O ATOM 579 CB ARG A 40 -0.224 -6.241 4.906 1.00 0.00 C ATOM 580 CG ARG A 40 1.190 -5.779 5.292 1.00 0.00 C ATOM 581 CD ARG A 40 2.180 -6.960 5.376 1.00 0.00 C ATOM 582 NE ARG A 40 1.436 -8.192 4.976 1.00 0.00 N ATOM 583 CZ ARG A 40 1.133 -9.097 5.868 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.061 -8.776 7.130 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.888 -10.324 5.495 1.00 0.00 N ATOM 0 H ARG A 40 -1.543 -7.799 2.968 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.530 -4.963 3.172 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.967 -5.686 5.478 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.353 -7.295 5.154 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.548 -5.057 4.559 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.154 -5.266 6.253 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.032 -6.795 4.717 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.574 -7.060 6.387 1.00 0.00 H new ATOM 0 HE ARG A 40 1.163 -8.327 4.002 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.242 -7.816 7.423 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.824 -9.485 7.824 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.933 -10.576 4.508 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.651 -11.031 6.191 1.00 0.00 H new ATOM 599 N CYS A 41 0.424 -7.220 1.485 1.00 0.00 N ATOM 600 CA CYS A 41 1.491 -7.782 0.595 1.00 0.00 C ATOM 601 C CYS A 41 2.717 -8.204 1.404 1.00 0.00 C ATOM 602 O CYS A 41 3.607 -7.418 1.665 1.00 0.00 O ATOM 603 CB CYS A 41 1.852 -6.669 -0.401 1.00 0.00 C ATOM 604 SG CYS A 41 2.118 -5.099 0.462 1.00 0.00 S ATOM 0 H CYS A 41 -0.529 -7.396 1.167 1.00 0.00 H new ATOM 0 HA CYS A 41 1.138 -8.675 0.080 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.752 -6.944 -0.951 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.053 -6.556 -1.133 1.00 0.00 H new ATOM 0 HG CYS A 41 2.388 -5.331 1.712 1.00 0.00 H new ATOM 609 N GLU A 42 2.772 -9.447 1.797 1.00 0.00 N ATOM 610 CA GLU A 42 3.940 -9.931 2.584 1.00 0.00 C ATOM 611 C GLU A 42 4.087 -11.448 2.435 1.00 0.00 C ATOM 612 O GLU A 42 5.184 -11.965 2.353 1.00 0.00 O ATOM 613 CB GLU A 42 3.629 -9.565 4.034 1.00 0.00 C ATOM 614 CG GLU A 42 4.775 -10.034 4.935 1.00 0.00 C ATOM 615 CD GLU A 42 4.701 -9.303 6.277 1.00 0.00 C ATOM 616 OE1 GLU A 42 4.403 -8.120 6.270 1.00 0.00 O ATOM 617 OE2 GLU A 42 4.945 -9.939 7.289 1.00 0.00 O ATOM 0 H GLU A 42 2.057 -10.149 1.606 1.00 0.00 H new ATOM 0 HA GLU A 42 4.875 -9.485 2.245 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.496 -8.487 4.128 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.694 -10.030 4.345 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.711 -11.111 5.091 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.733 -9.838 4.454 1.00 0.00 H new ATOM 624 N HIS A 43 2.998 -12.169 2.396 1.00 0.00 N ATOM 625 CA HIS A 43 3.105 -13.647 2.250 1.00 0.00 C ATOM 626 C HIS A 43 2.449 -14.110 0.940 1.00 0.00 C ATOM 627 O HIS A 43 1.330 -13.749 0.611 1.00 0.00 O ATOM 628 CB HIS A 43 2.436 -14.228 3.508 1.00 0.00 C ATOM 629 CG HIS A 43 1.022 -14.678 3.252 1.00 0.00 C ATOM 630 ND1 HIS A 43 -0.069 -13.881 3.559 1.00 0.00 N ATOM 631 CD2 HIS A 43 0.506 -15.864 2.796 1.00 0.00 C ATOM 632 CE1 HIS A 43 -1.179 -14.596 3.295 1.00 0.00 C ATOM 633 NE2 HIS A 43 -0.884 -15.813 2.828 1.00 0.00 N ATOM 0 H HIS A 43 2.048 -11.802 2.458 1.00 0.00 H new ATOM 0 HA HIS A 43 4.136 -13.993 2.180 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.023 -15.072 3.871 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.438 -13.476 4.297 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -0.037 -12.927 3.919 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.090 -16.709 2.463 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -2.185 -14.231 3.443 1.00 0.00 H new ATOM 641 N PHE A 44 3.173 -14.892 0.183 1.00 0.00 N ATOM 642 CA PHE A 44 2.661 -15.387 -1.127 1.00 0.00 C ATOM 643 C PHE A 44 1.879 -16.690 -0.936 1.00 0.00 C ATOM 644 O PHE A 44 2.337 -17.616 -0.296 1.00 0.00 O ATOM 645 CB PHE A 44 3.936 -15.622 -1.944 1.00 0.00 C ATOM 646 CG PHE A 44 3.606 -15.999 -3.372 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.787 -15.175 -4.156 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.145 -17.170 -3.918 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.508 -15.524 -5.483 1.00 0.00 C ATOM 650 CE2 PHE A 44 3.864 -17.519 -5.244 1.00 0.00 C ATOM 651 CZ PHE A 44 3.048 -16.696 -6.027 1.00 0.00 C ATOM 0 H PHE A 44 4.111 -15.213 0.422 1.00 0.00 H new ATOM 0 HA PHE A 44 1.975 -14.693 -1.612 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.549 -14.721 -1.935 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.527 -16.414 -1.483 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.371 -14.271 -3.737 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.778 -17.805 -3.316 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.876 -14.889 -6.087 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.278 -18.424 -5.663 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.834 -16.964 -7.051 1.00 0.00 H new ATOM 661 N PHE A 45 0.698 -16.760 -1.484 1.00 0.00 N ATOM 662 CA PHE A 45 -0.128 -17.993 -1.336 1.00 0.00 C ATOM 663 C PHE A 45 0.084 -18.923 -2.539 1.00 0.00 C ATOM 664 O PHE A 45 0.045 -20.132 -2.416 1.00 0.00 O ATOM 665 CB PHE A 45 -1.570 -17.463 -1.258 1.00 0.00 C ATOM 666 CG PHE A 45 -2.506 -18.274 -2.130 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.864 -19.575 -1.757 1.00 0.00 C ATOM 668 CD2 PHE A 45 -3.014 -17.719 -3.309 1.00 0.00 C ATOM 669 CE1 PHE A 45 -3.730 -20.321 -2.565 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.880 -18.465 -4.118 1.00 0.00 C ATOM 671 CZ PHE A 45 -4.239 -19.765 -3.745 1.00 0.00 C ATOM 0 H PHE A 45 0.267 -16.014 -2.030 1.00 0.00 H new ATOM 0 HA PHE A 45 0.130 -18.588 -0.460 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.915 -17.494 -0.225 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.593 -16.419 -1.570 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -2.472 -20.003 -0.846 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.738 -16.715 -3.596 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -4.006 -21.325 -2.278 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.271 -18.037 -5.029 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.909 -20.340 -4.367 1.00 0.00 H new ATOM 681 N LEU A 46 0.305 -18.368 -3.698 1.00 0.00 N ATOM 682 CA LEU A 46 0.513 -19.218 -4.906 1.00 0.00 C ATOM 683 C LEU A 46 1.949 -19.747 -4.942 1.00 0.00 C ATOM 684 O LEU A 46 2.551 -19.843 -3.884 1.00 0.00 O ATOM 685 CB LEU A 46 0.255 -18.285 -6.087 1.00 0.00 C ATOM 686 CG LEU A 46 -1.224 -17.907 -6.124 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.358 -16.404 -6.369 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.916 -18.676 -7.249 1.00 0.00 C ATOM 689 OXT LEU A 46 2.423 -20.047 -6.025 1.00 0.00 O ATOM 0 H LEU A 46 0.351 -17.362 -3.862 1.00 0.00 H new ATOM 0 HA LEU A 46 -0.143 -20.088 -4.919 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.868 -17.388 -5.997 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.540 -18.773 -7.019 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.691 -18.161 -5.172 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.413 -16.132 -6.396 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.863 -15.859 -5.565 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.893 -16.148 -7.321 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.972 -18.408 -7.277 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.452 -18.423 -8.202 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.818 -19.747 -7.071 1.00 0.00 H new TER 701 LEU A 46