USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 325 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 32 CYS SG : rot -65:sc= -0.437! USER MOD Set 1.2: A 41 CYS SG : rot -15:sc= -7.57! USER MOD Set 2.1: A 37 THR OG1 : rot -61:sc= 1.02 USER MOD Set 2.2: A 43 HIS :FLIP no HD1:sc= -11.2! C(o=-13!,f=-10!) USER MOD Set 3.1: A 16 HIS : no HD1:sc= -11.1! C(o=-16!,f=-15!) USER MOD Set 3.2: A 36 TYR OH : rot -130:sc= -4.45! USER MOD Set 4.1: A 6 CYS SG : rot 131:sc= -0.881! USER MOD Set 4.2: A 14 CYS SG : rot -115:sc= -0.885! USER MOD Set 4.3: A 19 CYS SG : rot -96:sc= -0.0871! USER MOD Set 4.4: A 28 ASN : amide:sc= -0.324 K(o=-2.6,f=-4.2) USER MOD Set 4.5: A 30 CYS SG : rot 31:sc= -0.376 USER MOD Set 5.1: A 7 SER OG : rot 180:sc= 0.092 USER MOD Set 5.2: A 8 SER OG : rot 180:sc= 0.0127 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 104:sc= 0.638 USER MOD Single : A 5 LYS NZ :NH3+ -128:sc= -0.081 (180deg=-0.717) USER MOD Single : A 10 MET CE :methyl -112:sc=-0.00107 (180deg=-1.46) USER MOD Single : A 11 ASN : amide:sc= -0.197 K(o=-0.2,f=-2!) USER MOD Single : A 13 TYR OH : rot -142:sc= 0.678 USER MOD Single : A 18 GLN : amide:sc= -5.36! C(o=-5.4!,f=-12!) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.0351 USER MOD Single : A 25 MET CE :methyl -146:sc= -0.393 (180deg=-2.24!) USER MOD Single : A 26 SER OG : rot 46:sc= 0.242 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -9.139 11.475 -3.347 1.00 0.00 N ATOM 20 CA SER A 2 -7.805 12.128 -3.219 1.00 0.00 C ATOM 21 C SER A 2 -6.794 11.152 -2.610 1.00 0.00 C ATOM 22 O SER A 2 -7.093 10.431 -1.680 1.00 0.00 O ATOM 23 CB SER A 2 -8.033 13.319 -2.289 1.00 0.00 C ATOM 24 OG SER A 2 -7.715 14.520 -2.979 1.00 0.00 O ATOM 0 HA SER A 2 -7.403 12.438 -4.183 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.070 13.341 -1.955 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.413 13.223 -1.397 1.00 0.00 H new ATOM 0 HG SER A 2 -7.862 15.286 -2.386 1.00 0.00 H new ATOM 30 N ILE A 3 -5.600 11.124 -3.132 1.00 0.00 N ATOM 31 CA ILE A 3 -4.568 10.195 -2.590 1.00 0.00 C ATOM 32 C ILE A 3 -3.187 10.852 -2.643 1.00 0.00 C ATOM 33 O ILE A 3 -2.933 11.725 -3.451 1.00 0.00 O ATOM 34 CB ILE A 3 -4.613 8.980 -3.511 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.704 7.888 -2.948 1.00 0.00 C ATOM 36 CG2 ILE A 3 -4.129 9.377 -4.905 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.544 6.867 -2.181 1.00 0.00 C ATOM 0 H ILE A 3 -5.293 11.705 -3.912 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.756 9.929 -1.550 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.636 8.608 -3.576 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.165 7.396 -3.758 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.956 8.328 -2.288 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.161 8.508 -5.563 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.774 10.159 -5.305 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.106 9.747 -4.843 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.894 6.089 -1.780 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.063 7.365 -1.361 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.275 6.418 -2.854 1.00 0.00 H new ATOM 49 N THR A 4 -2.292 10.439 -1.789 1.00 0.00 N ATOM 50 CA THR A 4 -0.927 11.038 -1.791 1.00 0.00 C ATOM 51 C THR A 4 0.126 9.951 -1.550 1.00 0.00 C ATOM 52 O THR A 4 -0.192 8.836 -1.181 1.00 0.00 O ATOM 53 CB THR A 4 -0.939 12.038 -0.636 1.00 0.00 C ATOM 54 OG1 THR A 4 -2.188 12.716 -0.612 1.00 0.00 O ATOM 55 CG2 THR A 4 0.190 13.053 -0.822 1.00 0.00 C ATOM 0 H THR A 4 -2.446 9.713 -1.090 1.00 0.00 H new ATOM 0 HA THR A 4 -0.681 11.512 -2.741 1.00 0.00 H new ATOM 0 HB THR A 4 -0.794 11.507 0.305 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.742 12.355 0.111 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.179 13.765 0.003 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.148 12.533 -0.840 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.049 13.586 -1.763 1.00 0.00 H new ATOM 63 N LYS A 5 1.377 10.264 -1.755 1.00 0.00 N ATOM 64 CA LYS A 5 2.445 9.245 -1.537 1.00 0.00 C ATOM 65 C LYS A 5 2.918 9.274 -0.080 1.00 0.00 C ATOM 66 O LYS A 5 2.442 10.053 0.722 1.00 0.00 O ATOM 67 CB LYS A 5 3.582 9.654 -2.477 1.00 0.00 C ATOM 68 CG LYS A 5 4.039 8.435 -3.283 1.00 0.00 C ATOM 69 CD LYS A 5 4.727 8.901 -4.568 1.00 0.00 C ATOM 70 CE LYS A 5 3.716 8.905 -5.718 1.00 0.00 C ATOM 71 NZ LYS A 5 3.485 7.467 -6.031 1.00 0.00 N ATOM 0 H LYS A 5 1.706 11.179 -2.063 1.00 0.00 H new ATOM 0 HA LYS A 5 2.094 8.232 -1.736 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.246 10.443 -3.150 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.416 10.058 -1.903 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.725 7.830 -2.690 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.184 7.804 -3.524 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.140 9.900 -4.430 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.561 8.241 -4.806 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.789 9.400 -5.427 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.105 9.440 -6.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.624 7.307 -7.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.157 6.883 -5.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.513 7.207 -5.769 1.00 0.00 H new ATOM 85 N CYS A 6 3.849 8.428 0.268 1.00 0.00 N ATOM 86 CA CYS A 6 4.351 8.405 1.674 1.00 0.00 C ATOM 87 C CYS A 6 5.738 9.050 1.753 1.00 0.00 C ATOM 88 O CYS A 6 6.401 9.244 0.753 1.00 0.00 O ATOM 89 CB CYS A 6 4.432 6.923 2.041 1.00 0.00 C ATOM 90 SG CYS A 6 2.761 6.249 2.210 1.00 0.00 S ATOM 0 H CYS A 6 4.284 7.752 -0.359 1.00 0.00 H new ATOM 0 HA CYS A 6 3.702 8.960 2.352 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.980 6.377 1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.982 6.798 2.974 1.00 0.00 H new ATOM 0 HG CYS A 6 2.668 5.145 1.530 1.00 0.00 H new ATOM 95 N SER A 7 6.180 9.382 2.935 1.00 0.00 N ATOM 96 CA SER A 7 7.525 10.011 3.080 1.00 0.00 C ATOM 97 C SER A 7 8.540 8.977 3.576 1.00 0.00 C ATOM 98 O SER A 7 8.401 7.794 3.338 1.00 0.00 O ATOM 99 CB SER A 7 7.335 11.116 4.119 1.00 0.00 C ATOM 100 OG SER A 7 8.372 12.078 3.976 1.00 0.00 O ATOM 0 H SER A 7 5.669 9.245 3.807 1.00 0.00 H new ATOM 0 HA SER A 7 7.904 10.401 2.135 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.362 11.591 3.989 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.351 10.693 5.124 1.00 0.00 H new ATOM 0 HG SER A 7 8.252 12.789 4.640 1.00 0.00 H new ATOM 106 N SER A 8 9.559 9.416 4.263 1.00 0.00 N ATOM 107 CA SER A 8 10.581 8.459 4.776 1.00 0.00 C ATOM 108 C SER A 8 10.114 7.852 6.101 1.00 0.00 C ATOM 109 O SER A 8 9.127 8.268 6.672 1.00 0.00 O ATOM 110 CB SER A 8 11.840 9.299 4.985 1.00 0.00 C ATOM 111 OG SER A 8 11.870 10.345 4.023 1.00 0.00 O ATOM 0 H SER A 8 9.728 10.396 4.491 1.00 0.00 H new ATOM 0 HA SER A 8 10.755 7.630 4.090 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.851 9.715 5.992 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.728 8.675 4.889 1.00 0.00 H new ATOM 0 HG SER A 8 12.675 10.888 4.155 1.00 0.00 H new ATOM 117 N ASP A 9 10.818 6.869 6.596 1.00 0.00 N ATOM 118 CA ASP A 9 10.414 6.237 7.886 1.00 0.00 C ATOM 119 C ASP A 9 8.896 6.039 7.925 1.00 0.00 C ATOM 120 O ASP A 9 8.290 6.028 8.979 1.00 0.00 O ATOM 121 CB ASP A 9 10.856 7.224 8.966 1.00 0.00 C ATOM 122 CG ASP A 9 11.454 6.458 10.147 1.00 0.00 C ATOM 123 OD1 ASP A 9 11.510 5.242 10.071 1.00 0.00 O ATOM 124 OD2 ASP A 9 11.847 7.101 11.106 1.00 0.00 O ATOM 0 H ASP A 9 11.654 6.477 6.164 1.00 0.00 H new ATOM 0 HA ASP A 9 10.865 5.254 8.024 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.592 7.918 8.560 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.006 7.819 9.299 1.00 0.00 H new ATOM 129 N MET A 10 8.278 5.884 6.787 1.00 0.00 N ATOM 130 CA MET A 10 6.800 5.690 6.763 1.00 0.00 C ATOM 131 C MET A 10 6.447 4.420 5.982 1.00 0.00 C ATOM 132 O MET A 10 5.292 4.109 5.773 1.00 0.00 O ATOM 133 CB MET A 10 6.250 6.926 6.052 1.00 0.00 C ATOM 134 CG MET A 10 5.097 7.514 6.867 1.00 0.00 C ATOM 135 SD MET A 10 5.282 9.313 6.965 1.00 0.00 S ATOM 136 CE MET A 10 6.551 9.342 8.253 1.00 0.00 C ATOM 0 H MET A 10 8.731 5.883 5.873 1.00 0.00 H new ATOM 0 HA MET A 10 6.382 5.575 7.763 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.038 7.669 5.929 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.904 6.660 5.053 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.144 7.261 6.403 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.089 7.084 7.868 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.133 9.766 9.166 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.894 8.326 8.448 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.392 9.952 7.922 1.00 0.00 H new ATOM 146 N ASN A 11 7.435 3.687 5.547 1.00 0.00 N ATOM 147 CA ASN A 11 7.156 2.439 4.780 1.00 0.00 C ATOM 148 C ASN A 11 7.532 1.210 5.612 1.00 0.00 C ATOM 149 O ASN A 11 8.629 0.695 5.515 1.00 0.00 O ATOM 150 CB ASN A 11 8.037 2.534 3.535 1.00 0.00 C ATOM 151 CG ASN A 11 7.863 1.272 2.687 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.920 0.528 2.872 1.00 0.00 O ATOM 153 ND2 ASN A 11 8.737 0.998 1.758 1.00 0.00 N ATOM 0 H ASN A 11 8.423 3.898 5.689 1.00 0.00 H new ATOM 0 HA ASN A 11 6.101 2.338 4.526 1.00 0.00 H new ATOM 0 HB2 ASN A 11 7.768 3.416 2.953 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.082 2.649 3.824 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.629 0.160 1.187 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.529 1.622 1.602 1.00 0.00 H new ATOM 160 N GLY A 12 6.631 0.735 6.427 1.00 0.00 N ATOM 161 CA GLY A 12 6.937 -0.462 7.262 1.00 0.00 C ATOM 162 C GLY A 12 5.648 -1.245 7.520 1.00 0.00 C ATOM 163 O GLY A 12 5.193 -1.360 8.640 1.00 0.00 O ATOM 0 H GLY A 12 5.696 1.123 6.551 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.665 -1.096 6.756 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.384 -0.155 8.207 1.00 0.00 H new ATOM 167 N TYR A 13 5.054 -1.782 6.489 1.00 0.00 N ATOM 168 CA TYR A 13 3.792 -2.555 6.675 1.00 0.00 C ATOM 169 C TYR A 13 3.630 -3.580 5.549 1.00 0.00 C ATOM 170 O TYR A 13 3.570 -4.770 5.785 1.00 0.00 O ATOM 171 CB TYR A 13 2.674 -1.507 6.620 1.00 0.00 C ATOM 172 CG TYR A 13 1.351 -2.177 6.341 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.851 -3.130 7.237 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.623 -1.845 5.192 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.376 -3.750 6.983 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.606 -2.466 4.940 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.106 -3.419 5.835 1.00 0.00 C ATOM 178 OH TYR A 13 -2.318 -4.031 5.587 1.00 0.00 O ATOM 0 H TYR A 13 5.387 -1.719 5.527 1.00 0.00 H new ATOM 0 HA TYR A 13 3.780 -3.112 7.612 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.625 -0.966 7.565 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.890 -0.773 5.844 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.413 -3.386 8.123 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.009 -1.111 4.501 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.761 -4.486 7.673 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.169 -2.210 4.055 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.408 -4.201 4.626 1.00 0.00 H new ATOM 188 N CYS A 14 3.557 -3.128 4.330 1.00 0.00 N ATOM 189 CA CYS A 14 3.395 -4.081 3.198 1.00 0.00 C ATOM 190 C CYS A 14 4.753 -4.400 2.570 1.00 0.00 C ATOM 191 O CYS A 14 5.423 -3.537 2.038 1.00 0.00 O ATOM 192 CB CYS A 14 2.490 -3.366 2.194 1.00 0.00 C ATOM 193 SG CYS A 14 3.244 -1.793 1.708 1.00 0.00 S ATOM 0 H CYS A 14 3.602 -2.143 4.068 1.00 0.00 H new ATOM 0 HA CYS A 14 2.968 -5.030 3.522 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.337 -3.994 1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.509 -3.190 2.635 1.00 0.00 H new ATOM 0 HG CYS A 14 2.498 -0.810 2.116 1.00 0.00 H new ATOM 198 N LEU A 15 5.158 -5.637 2.628 1.00 0.00 N ATOM 199 CA LEU A 15 6.467 -6.028 2.033 1.00 0.00 C ATOM 200 C LEU A 15 6.391 -5.935 0.508 1.00 0.00 C ATOM 201 O LEU A 15 7.302 -5.465 -0.145 1.00 0.00 O ATOM 202 CB LEU A 15 6.688 -7.485 2.457 1.00 0.00 C ATOM 203 CG LEU A 15 6.736 -7.602 3.984 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.387 -8.931 4.366 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.552 -6.446 4.568 1.00 0.00 C ATOM 0 H LEU A 15 4.637 -6.398 3.064 1.00 0.00 H new ATOM 0 HA LEU A 15 7.278 -5.380 2.365 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.885 -8.109 2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.619 -7.856 2.029 1.00 0.00 H new ATOM 0 HG LEU A 15 5.722 -7.560 4.383 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.424 -9.019 5.452 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.803 -9.754 3.954 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.400 -8.969 3.964 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.583 -6.534 5.654 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.567 -6.481 4.172 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.088 -5.498 4.294 1.00 0.00 H new ATOM 217 N HIS A 16 5.310 -6.391 -0.062 1.00 0.00 N ATOM 218 CA HIS A 16 5.170 -6.345 -1.550 1.00 0.00 C ATOM 219 C HIS A 16 3.992 -5.449 -1.948 1.00 0.00 C ATOM 220 O HIS A 16 2.910 -5.920 -2.246 1.00 0.00 O ATOM 221 CB HIS A 16 4.914 -7.795 -1.977 1.00 0.00 C ATOM 222 CG HIS A 16 5.774 -8.719 -1.158 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.479 -9.014 0.161 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.930 -9.403 -1.447 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.436 -9.838 0.617 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.346 -10.110 -0.323 1.00 0.00 N ATOM 0 H HIS A 16 4.516 -6.794 0.436 1.00 0.00 H new ATOM 0 HA HIS A 16 6.057 -5.932 -2.031 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.862 -8.045 -1.841 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.137 -7.918 -3.037 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.438 -9.393 -2.400 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.467 -10.233 1.622 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.168 -10.707 -0.235 1.00 0.00 H new ATOM 234 N GLY A 17 4.198 -4.160 -1.959 1.00 0.00 N ATOM 235 CA GLY A 17 3.100 -3.227 -2.339 1.00 0.00 C ATOM 236 C GLY A 17 3.633 -1.792 -2.331 1.00 0.00 C ATOM 237 O GLY A 17 4.568 -1.472 -1.622 1.00 0.00 O ATOM 0 H GLY A 17 5.083 -3.712 -1.720 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.718 -3.480 -3.328 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.268 -3.322 -1.641 1.00 0.00 H new ATOM 241 N GLN A 18 3.054 -0.925 -3.116 1.00 0.00 N ATOM 242 CA GLN A 18 3.542 0.488 -3.152 1.00 0.00 C ATOM 243 C GLN A 18 2.974 1.285 -1.969 1.00 0.00 C ATOM 244 O GLN A 18 2.103 0.823 -1.260 1.00 0.00 O ATOM 245 CB GLN A 18 3.054 1.053 -4.496 1.00 0.00 C ATOM 246 CG GLN A 18 1.597 1.521 -4.393 1.00 0.00 C ATOM 247 CD GLN A 18 1.540 3.039 -4.576 1.00 0.00 C ATOM 248 OE1 GLN A 18 2.219 3.772 -3.886 1.00 0.00 O ATOM 249 NE2 GLN A 18 0.751 3.545 -5.485 1.00 0.00 N ATOM 0 H GLN A 18 2.268 -1.130 -3.732 1.00 0.00 H new ATOM 0 HA GLN A 18 4.627 0.550 -3.067 1.00 0.00 H new ATOM 0 HB2 GLN A 18 3.688 1.887 -4.797 1.00 0.00 H new ATOM 0 HB3 GLN A 18 3.142 0.290 -5.270 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.990 1.028 -5.153 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.182 1.244 -3.424 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.180 2.930 -6.065 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.705 4.556 -5.615 1.00 0.00 H new ATOM 258 N CYS A 19 3.468 2.475 -1.748 1.00 0.00 N ATOM 259 CA CYS A 19 2.962 3.294 -0.606 1.00 0.00 C ATOM 260 C CYS A 19 2.093 4.450 -1.109 1.00 0.00 C ATOM 261 O CYS A 19 2.472 5.188 -1.996 1.00 0.00 O ATOM 262 CB CYS A 19 4.216 3.835 0.082 1.00 0.00 C ATOM 263 SG CYS A 19 4.077 3.590 1.871 1.00 0.00 S ATOM 0 H CYS A 19 4.199 2.915 -2.308 1.00 0.00 H new ATOM 0 HA CYS A 19 2.341 2.705 0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.101 3.325 -0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.338 4.895 -0.142 1.00 0.00 H new ATOM 0 HG CYS A 19 3.625 4.676 2.424 1.00 0.00 H new ATOM 268 N ILE A 20 0.925 4.607 -0.547 1.00 0.00 N ATOM 269 CA ILE A 20 0.017 5.709 -0.984 1.00 0.00 C ATOM 270 C ILE A 20 -0.528 6.442 0.248 1.00 0.00 C ATOM 271 O ILE A 20 -0.029 6.276 1.345 1.00 0.00 O ATOM 272 CB ILE A 20 -1.127 5.024 -1.749 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.644 3.704 -2.361 1.00 0.00 C ATOM 274 CG2 ILE A 20 -1.615 5.935 -2.872 1.00 0.00 C ATOM 275 CD1 ILE A 20 -0.658 2.612 -1.294 1.00 0.00 C ATOM 0 H ILE A 20 0.558 4.017 0.200 1.00 0.00 H new ATOM 0 HA ILE A 20 0.528 6.443 -1.607 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.939 4.825 -1.049 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.287 3.421 -3.195 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.363 3.823 -2.761 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.426 5.445 -3.411 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.975 6.873 -2.449 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.793 6.138 -3.559 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.315 1.674 -1.729 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.003 2.895 -0.475 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.672 2.486 -0.915 1.00 0.00 H new ATOM 287 N TYR A 21 -1.545 7.245 0.085 1.00 0.00 N ATOM 288 CA TYR A 21 -2.111 7.975 1.257 1.00 0.00 C ATOM 289 C TYR A 21 -3.611 8.207 1.051 1.00 0.00 C ATOM 290 O TYR A 21 -4.047 8.585 -0.019 1.00 0.00 O ATOM 291 CB TYR A 21 -1.356 9.302 1.297 1.00 0.00 C ATOM 292 CG TYR A 21 -2.029 10.239 2.271 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.165 10.956 1.879 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.516 10.391 3.564 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.789 11.826 2.781 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.139 11.261 4.466 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.276 11.978 4.074 1.00 0.00 C ATOM 298 OH TYR A 21 -3.890 12.836 4.963 1.00 0.00 O ATOM 0 H TYR A 21 -2.007 7.427 -0.806 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.001 7.421 2.189 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.321 9.134 1.595 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.333 9.749 0.303 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.560 10.838 0.881 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.639 9.837 3.866 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.666 12.380 2.479 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.743 11.379 5.464 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.408 12.823 5.816 1.00 0.00 H new ATOM 308 N LEU A 22 -4.406 7.970 2.058 1.00 0.00 N ATOM 309 CA LEU A 22 -5.878 8.166 1.902 1.00 0.00 C ATOM 310 C LEU A 22 -6.310 9.547 2.404 1.00 0.00 C ATOM 311 O LEU A 22 -5.920 9.984 3.468 1.00 0.00 O ATOM 312 CB LEU A 22 -6.510 7.065 2.753 1.00 0.00 C ATOM 313 CG LEU A 22 -7.029 5.946 1.847 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.342 6.384 1.197 1.00 0.00 C ATOM 315 CD2 LEU A 22 -5.999 5.641 0.754 1.00 0.00 C ATOM 0 H LEU A 22 -4.104 7.651 2.978 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.185 8.113 0.857 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.776 6.667 3.454 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.328 7.475 3.346 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.196 5.050 2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.712 5.587 0.552 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.079 6.595 1.972 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.172 7.282 0.603 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.374 4.844 0.113 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.826 6.536 0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.063 5.326 1.214 1.00 0.00 H new ATOM 327 N VAL A 23 -7.122 10.232 1.642 1.00 0.00 N ATOM 328 CA VAL A 23 -7.589 11.583 2.070 1.00 0.00 C ATOM 329 C VAL A 23 -8.893 11.469 2.870 1.00 0.00 C ATOM 330 O VAL A 23 -9.202 12.312 3.689 1.00 0.00 O ATOM 331 CB VAL A 23 -7.812 12.362 0.775 1.00 0.00 C ATOM 332 CG1 VAL A 23 -9.022 11.793 0.032 1.00 0.00 C ATOM 333 CG2 VAL A 23 -8.064 13.834 1.112 1.00 0.00 C ATOM 0 H VAL A 23 -7.482 9.914 0.742 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.867 12.080 2.718 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.930 12.275 0.141 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.178 12.351 -0.891 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.844 10.744 -0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.908 11.878 0.661 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.224 14.396 0.192 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.947 13.916 1.745 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.200 14.240 1.639 1.00 0.00 H new ATOM 343 N ASP A 24 -9.652 10.426 2.655 1.00 0.00 N ATOM 344 CA ASP A 24 -10.921 10.261 3.422 1.00 0.00 C ATOM 345 C ASP A 24 -10.589 9.728 4.816 1.00 0.00 C ATOM 346 O ASP A 24 -11.394 9.766 5.725 1.00 0.00 O ATOM 347 CB ASP A 24 -11.736 9.237 2.629 1.00 0.00 C ATOM 348 CG ASP A 24 -11.775 9.649 1.156 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.864 9.277 0.433 1.00 0.00 O ATOM 350 OD2 ASP A 24 -12.713 10.328 0.775 1.00 0.00 O ATOM 0 H ASP A 24 -9.449 9.685 1.984 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.471 11.194 3.546 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.292 8.246 2.729 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.749 9.175 3.027 1.00 0.00 H new ATOM 355 N MET A 25 -9.389 9.250 4.981 1.00 0.00 N ATOM 356 CA MET A 25 -8.944 8.727 6.297 1.00 0.00 C ATOM 357 C MET A 25 -7.449 9.013 6.434 1.00 0.00 C ATOM 358 O MET A 25 -6.636 8.116 6.413 1.00 0.00 O ATOM 359 CB MET A 25 -9.211 7.221 6.246 1.00 0.00 C ATOM 360 CG MET A 25 -9.927 6.785 7.525 1.00 0.00 C ATOM 361 SD MET A 25 -10.262 5.007 7.452 1.00 0.00 S ATOM 362 CE MET A 25 -11.222 5.018 5.917 1.00 0.00 C ATOM 0 H MET A 25 -8.686 9.200 4.244 1.00 0.00 H new ATOM 0 HA MET A 25 -9.458 9.181 7.144 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.820 6.978 5.375 1.00 0.00 H new ATOM 0 HB3 MET A 25 -8.272 6.678 6.139 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.312 7.015 8.395 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.860 7.337 7.639 1.00 0.00 H new ATOM 0 HE1 MET A 25 -11.999 4.255 5.968 1.00 0.00 H new ATOM 0 HE2 MET A 25 -11.683 5.997 5.783 1.00 0.00 H new ATOM 0 HE3 MET A 25 -10.563 4.809 5.074 1.00 0.00 H new ATOM 372 N SER A 26 -7.100 10.270 6.535 1.00 0.00 N ATOM 373 CA SER A 26 -5.663 10.679 6.638 1.00 0.00 C ATOM 374 C SER A 26 -4.810 9.605 7.322 1.00 0.00 C ATOM 375 O SER A 26 -4.605 9.622 8.519 1.00 0.00 O ATOM 376 CB SER A 26 -5.681 11.961 7.467 1.00 0.00 C ATOM 377 OG SER A 26 -6.458 11.753 8.639 1.00 0.00 O ATOM 0 H SER A 26 -7.762 11.046 6.551 1.00 0.00 H new ATOM 0 HA SER A 26 -5.219 10.823 5.653 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.664 12.247 7.737 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.098 12.780 6.881 1.00 0.00 H new ATOM 0 HG SER A 26 -6.210 10.898 9.048 1.00 0.00 H new ATOM 383 N GLN A 27 -4.308 8.677 6.554 1.00 0.00 N ATOM 384 CA GLN A 27 -3.460 7.602 7.115 1.00 0.00 C ATOM 385 C GLN A 27 -2.582 7.007 6.013 1.00 0.00 C ATOM 386 O GLN A 27 -2.751 7.301 4.844 1.00 0.00 O ATOM 387 CB GLN A 27 -4.434 6.558 7.643 1.00 0.00 C ATOM 388 CG GLN A 27 -4.032 6.208 9.063 1.00 0.00 C ATOM 389 CD GLN A 27 -4.822 4.988 9.543 1.00 0.00 C ATOM 390 OE1 GLN A 27 -6.009 5.076 9.787 1.00 0.00 O ATOM 391 NE2 GLN A 27 -4.210 3.845 9.688 1.00 0.00 N ATOM 0 H GLN A 27 -4.455 8.623 5.546 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.795 7.965 7.899 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.453 6.944 7.621 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.416 5.669 7.013 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.963 6.000 9.107 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.219 7.056 9.722 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.214 3.770 9.483 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.728 3.026 10.006 1.00 0.00 H new ATOM 400 N ASN A 28 -1.645 6.178 6.376 1.00 0.00 N ATOM 401 CA ASN A 28 -0.753 5.570 5.349 1.00 0.00 C ATOM 402 C ASN A 28 -1.456 4.406 4.647 1.00 0.00 C ATOM 403 O ASN A 28 -1.921 3.476 5.276 1.00 0.00 O ATOM 404 CB ASN A 28 0.463 5.069 6.127 1.00 0.00 C ATOM 405 CG ASN A 28 1.743 5.565 5.451 1.00 0.00 C ATOM 406 OD1 ASN A 28 1.919 6.751 5.252 1.00 0.00 O ATOM 407 ND2 ASN A 28 2.651 4.701 5.088 1.00 0.00 N ATOM 0 H ASN A 28 -1.458 5.895 7.338 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.478 6.284 4.573 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.421 5.426 7.156 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.459 3.980 6.167 1.00 0.00 H new ATOM 0 HD21 ASN A 28 3.508 5.021 4.637 1.00 0.00 H new ATOM 0 HD22 ASN A 28 2.504 3.706 5.255 1.00 0.00 H new ATOM 414 N TYR A 29 -1.529 4.450 3.347 1.00 0.00 N ATOM 415 CA TYR A 29 -2.191 3.348 2.593 1.00 0.00 C ATOM 416 C TYR A 29 -1.126 2.487 1.908 1.00 0.00 C ATOM 417 O TYR A 29 0.027 2.861 1.831 1.00 0.00 O ATOM 418 CB TYR A 29 -3.066 4.053 1.557 1.00 0.00 C ATOM 419 CG TYR A 29 -4.091 3.088 1.010 1.00 0.00 C ATOM 420 CD1 TYR A 29 -5.301 2.893 1.688 1.00 0.00 C ATOM 421 CD2 TYR A 29 -3.835 2.393 -0.176 1.00 0.00 C ATOM 422 CE1 TYR A 29 -6.253 2.002 1.177 1.00 0.00 C ATOM 423 CE2 TYR A 29 -4.785 1.503 -0.687 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.995 1.306 -0.011 1.00 0.00 C ATOM 425 OH TYR A 29 -6.933 0.428 -0.515 1.00 0.00 O ATOM 0 H TYR A 29 -1.157 5.205 2.771 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.777 2.688 3.233 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.565 4.909 2.011 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.447 4.438 0.747 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.500 3.429 2.604 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.902 2.544 -0.698 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.186 1.851 1.699 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.585 0.968 -1.603 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.596 0.030 -1.345 1.00 0.00 H new ATOM 435 N CYS A 30 -1.495 1.339 1.411 1.00 0.00 N ATOM 436 CA CYS A 30 -0.487 0.471 0.737 1.00 0.00 C ATOM 437 C CYS A 30 -1.154 -0.410 -0.322 1.00 0.00 C ATOM 438 O CYS A 30 -1.984 -1.243 -0.017 1.00 0.00 O ATOM 439 CB CYS A 30 0.102 -0.391 1.854 1.00 0.00 C ATOM 440 SG CYS A 30 1.509 0.468 2.604 1.00 0.00 S ATOM 0 H CYS A 30 -2.444 0.966 1.441 1.00 0.00 H new ATOM 0 HA CYS A 30 0.275 1.056 0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.657 -0.595 2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.421 -1.354 1.455 1.00 0.00 H new ATOM 0 HG CYS A 30 1.321 1.752 2.534 1.00 0.00 H new ATOM 445 N ARG A 31 -0.785 -0.248 -1.566 1.00 0.00 N ATOM 446 CA ARG A 31 -1.386 -1.093 -2.635 1.00 0.00 C ATOM 447 C ARG A 31 -0.614 -2.407 -2.719 1.00 0.00 C ATOM 448 O ARG A 31 0.593 -2.420 -2.852 1.00 0.00 O ATOM 449 CB ARG A 31 -1.234 -0.293 -3.932 1.00 0.00 C ATOM 450 CG ARG A 31 -1.408 -1.224 -5.135 1.00 0.00 C ATOM 451 CD ARG A 31 -2.706 -2.022 -4.984 1.00 0.00 C ATOM 452 NE ARG A 31 -3.793 -1.008 -5.076 1.00 0.00 N ATOM 453 CZ ARG A 31 -4.689 -1.098 -6.020 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.704 -1.905 -5.882 1.00 0.00 N ATOM 455 NH2 ARG A 31 -4.569 -0.379 -7.103 1.00 0.00 N ATOM 0 H ARG A 31 -0.095 0.432 -1.885 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.433 -1.330 -2.444 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.975 0.505 -3.967 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.253 0.181 -3.966 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.432 -0.643 -6.057 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.558 -1.903 -5.208 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.800 -2.774 -5.767 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.737 -2.549 -4.030 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.837 -0.244 -4.402 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.798 -2.466 -5.036 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.404 -1.975 -6.620 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.775 0.252 -7.211 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.269 -0.449 -7.842 1.00 0.00 H new ATOM 469 N CYS A 32 -1.292 -3.513 -2.624 1.00 0.00 N ATOM 470 CA CYS A 32 -0.578 -4.818 -2.681 1.00 0.00 C ATOM 471 C CYS A 32 -0.257 -5.184 -4.127 1.00 0.00 C ATOM 472 O CYS A 32 -0.814 -4.636 -5.057 1.00 0.00 O ATOM 473 CB CYS A 32 -1.544 -5.845 -2.075 1.00 0.00 C ATOM 474 SG CYS A 32 -2.376 -5.146 -0.623 1.00 0.00 S ATOM 0 H CYS A 32 -2.304 -3.572 -2.510 1.00 0.00 H new ATOM 0 HA CYS A 32 0.367 -4.784 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.284 -6.142 -2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.998 -6.745 -1.792 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.500 -4.912 0.308 1.00 0.00 H new ATOM 479 N GLU A 33 0.637 -6.112 -4.320 1.00 0.00 N ATOM 480 CA GLU A 33 0.989 -6.521 -5.706 1.00 0.00 C ATOM 481 C GLU A 33 -0.097 -7.446 -6.250 1.00 0.00 C ATOM 482 O GLU A 33 -0.271 -8.558 -5.790 1.00 0.00 O ATOM 483 CB GLU A 33 2.320 -7.262 -5.574 1.00 0.00 C ATOM 484 CG GLU A 33 2.550 -8.134 -6.810 1.00 0.00 C ATOM 485 CD GLU A 33 4.033 -8.491 -6.914 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.851 -7.651 -6.576 1.00 0.00 O ATOM 487 OE2 GLU A 33 4.327 -9.601 -7.328 1.00 0.00 O ATOM 0 H GLU A 33 1.138 -6.604 -3.580 1.00 0.00 H new ATOM 0 HA GLU A 33 1.069 -5.677 -6.391 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.136 -6.547 -5.464 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.315 -7.881 -4.676 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.950 -9.042 -6.744 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.229 -7.604 -7.707 1.00 0.00 H new ATOM 494 N VAL A 34 -0.833 -6.987 -7.220 1.00 0.00 N ATOM 495 CA VAL A 34 -1.920 -7.829 -7.798 1.00 0.00 C ATOM 496 C VAL A 34 -1.435 -9.272 -7.958 1.00 0.00 C ATOM 497 O VAL A 34 -0.815 -9.624 -8.942 1.00 0.00 O ATOM 498 CB VAL A 34 -2.234 -7.203 -9.159 1.00 0.00 C ATOM 499 CG1 VAL A 34 -3.440 -7.910 -9.776 1.00 0.00 C ATOM 500 CG2 VAL A 34 -2.563 -5.718 -8.982 1.00 0.00 C ATOM 0 H VAL A 34 -0.731 -6.063 -7.640 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.804 -7.861 -7.161 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.367 -7.309 -9.811 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.665 -7.466 -10.745 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.214 -8.968 -9.906 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.302 -7.801 -9.118 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.786 -5.276 -9.953 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.429 -5.613 -8.328 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.709 -5.206 -8.538 1.00 0.00 H new ATOM 510 N GLY A 35 -1.711 -10.108 -6.994 1.00 0.00 N ATOM 511 CA GLY A 35 -1.263 -11.527 -7.084 1.00 0.00 C ATOM 512 C GLY A 35 -1.102 -12.108 -5.676 1.00 0.00 C ATOM 513 O GLY A 35 -1.049 -13.308 -5.493 1.00 0.00 O ATOM 0 H GLY A 35 -2.228 -9.869 -6.148 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.989 -12.112 -7.649 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.317 -11.586 -7.623 1.00 0.00 H new ATOM 517 N TYR A 36 -1.023 -11.269 -4.677 1.00 0.00 N ATOM 518 CA TYR A 36 -0.867 -11.782 -3.283 1.00 0.00 C ATOM 519 C TYR A 36 -2.220 -12.248 -2.745 1.00 0.00 C ATOM 520 O TYR A 36 -3.251 -11.985 -3.332 1.00 0.00 O ATOM 521 CB TYR A 36 -0.338 -10.595 -2.478 1.00 0.00 C ATOM 522 CG TYR A 36 1.138 -10.780 -2.232 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.067 -10.296 -3.161 1.00 0.00 C ATOM 524 CD2 TYR A 36 1.578 -11.445 -1.082 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.438 -10.476 -2.939 1.00 0.00 C ATOM 526 CE2 TYR A 36 2.948 -11.626 -0.862 1.00 0.00 C ATOM 527 CZ TYR A 36 3.878 -11.142 -1.789 1.00 0.00 C ATOM 528 OH TYR A 36 5.228 -11.322 -1.569 1.00 0.00 O ATOM 0 H TYR A 36 -1.060 -10.253 -4.765 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.193 -12.636 -3.226 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.515 -9.666 -3.019 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.870 -10.518 -1.530 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.726 -9.784 -4.049 1.00 0.00 H new ATOM 0 HD2 TYR A 36 0.861 -11.818 -0.365 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.155 -10.101 -3.654 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.288 -12.140 0.025 1.00 0.00 H new ATOM 0 HH TYR A 36 5.402 -12.262 -1.354 1.00 0.00 H new ATOM 538 N THR A 37 -2.232 -12.944 -1.639 1.00 0.00 N ATOM 539 CA THR A 37 -3.541 -13.424 -1.094 1.00 0.00 C ATOM 540 C THR A 37 -3.859 -12.746 0.240 1.00 0.00 C ATOM 541 O THR A 37 -4.414 -13.350 1.137 1.00 0.00 O ATOM 542 CB THR A 37 -3.378 -14.933 -0.904 1.00 0.00 C ATOM 543 OG1 THR A 37 -4.372 -15.403 -0.005 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.991 -15.241 -0.338 1.00 0.00 C ATOM 0 H THR A 37 -1.408 -13.199 -1.095 1.00 0.00 H new ATOM 0 HA THR A 37 -4.365 -13.187 -1.767 1.00 0.00 H new ATOM 0 HB THR A 37 -3.488 -15.431 -1.867 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.258 -14.968 0.866 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.883 -16.318 -0.206 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.228 -14.882 -1.029 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.872 -14.743 0.624 1.00 0.00 H new ATOM 552 N GLY A 38 -3.523 -11.495 0.377 1.00 0.00 N ATOM 553 CA GLY A 38 -3.817 -10.784 1.652 1.00 0.00 C ATOM 554 C GLY A 38 -3.779 -9.272 1.419 1.00 0.00 C ATOM 555 O GLY A 38 -3.153 -8.794 0.495 1.00 0.00 O ATOM 0 H GLY A 38 -3.058 -10.934 -0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.797 -11.080 2.027 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.087 -11.063 2.412 1.00 0.00 H new ATOM 559 N VAL A 39 -4.432 -8.515 2.259 1.00 0.00 N ATOM 560 CA VAL A 39 -4.417 -7.032 2.092 1.00 0.00 C ATOM 561 C VAL A 39 -3.225 -6.443 2.851 1.00 0.00 C ATOM 562 O VAL A 39 -3.248 -5.309 3.286 1.00 0.00 O ATOM 563 CB VAL A 39 -5.735 -6.547 2.695 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.666 -6.643 4.221 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.973 -5.091 2.288 1.00 0.00 C ATOM 0 H VAL A 39 -4.974 -8.858 3.052 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.319 -6.729 1.050 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.553 -7.168 2.329 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.606 -6.297 4.650 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.493 -7.679 4.513 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.849 -6.022 4.588 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.913 -4.742 2.717 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.155 -4.472 2.656 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.022 -5.020 1.201 1.00 0.00 H new ATOM 575 N ARG A 40 -2.185 -7.213 3.009 1.00 0.00 N ATOM 576 CA ARG A 40 -0.980 -6.719 3.738 1.00 0.00 C ATOM 577 C ARG A 40 0.277 -6.920 2.884 1.00 0.00 C ATOM 578 O ARG A 40 1.294 -6.293 3.106 1.00 0.00 O ATOM 579 CB ARG A 40 -0.915 -7.558 5.012 1.00 0.00 C ATOM 580 CG ARG A 40 0.340 -7.176 5.795 1.00 0.00 C ATOM 581 CD ARG A 40 0.876 -8.387 6.556 1.00 0.00 C ATOM 582 NE ARG A 40 0.800 -9.525 5.597 1.00 0.00 N ATOM 583 CZ ARG A 40 0.522 -10.723 6.033 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.082 -11.168 7.124 1.00 0.00 N ATOM 585 NH2 ARG A 40 -0.317 -11.477 5.377 1.00 0.00 N ATOM 0 H ARG A 40 -2.116 -8.170 2.663 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.038 -5.654 3.960 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.804 -7.389 5.620 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.895 -8.619 4.764 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.102 -6.799 5.113 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.111 -6.371 6.493 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.901 -8.220 6.887 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.281 -8.585 7.448 1.00 0.00 H new ATOM 0 HE ARG A 40 0.965 -9.368 4.603 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.738 -10.579 7.637 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.864 -12.105 7.464 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.755 -11.130 4.524 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.535 -12.414 5.717 1.00 0.00 H new ATOM 599 N CYS A 41 0.213 -7.777 1.902 1.00 0.00 N ATOM 600 CA CYS A 41 1.403 -8.005 1.030 1.00 0.00 C ATOM 601 C CYS A 41 2.506 -8.702 1.829 1.00 0.00 C ATOM 602 O CYS A 41 3.453 -8.085 2.274 1.00 0.00 O ATOM 603 CB CYS A 41 1.866 -6.613 0.587 1.00 0.00 C ATOM 604 SG CYS A 41 0.436 -5.554 0.246 1.00 0.00 S ATOM 0 H CYS A 41 -0.611 -8.330 1.665 1.00 0.00 H new ATOM 0 HA CYS A 41 1.167 -8.638 0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.483 -6.163 1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.487 -6.696 -0.305 1.00 0.00 H new ATOM 0 HG CYS A 41 -0.633 -6.287 0.145 1.00 0.00 H new ATOM 609 N GLU A 42 2.383 -9.984 2.014 1.00 0.00 N ATOM 610 CA GLU A 42 3.417 -10.734 2.788 1.00 0.00 C ATOM 611 C GLU A 42 3.488 -12.197 2.335 1.00 0.00 C ATOM 612 O GLU A 42 4.539 -12.805 2.355 1.00 0.00 O ATOM 613 CB GLU A 42 2.956 -10.656 4.241 1.00 0.00 C ATOM 614 CG GLU A 42 4.034 -11.242 5.152 1.00 0.00 C ATOM 615 CD GLU A 42 3.646 -12.667 5.551 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.942 -13.576 4.792 1.00 0.00 O ATOM 617 OE2 GLU A 42 3.057 -12.826 6.608 1.00 0.00 O ATOM 0 H GLU A 42 1.610 -10.550 1.663 1.00 0.00 H new ATOM 0 HA GLU A 42 4.412 -10.313 2.643 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.758 -9.620 4.515 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.022 -11.204 4.367 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.996 -11.246 4.639 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.149 -10.623 6.041 1.00 0.00 H new ATOM 624 N HIS A 43 2.386 -12.773 1.926 1.00 0.00 N ATOM 625 CA HIS A 43 2.426 -14.194 1.480 1.00 0.00 C ATOM 626 C HIS A 43 1.900 -14.333 0.045 1.00 0.00 C ATOM 627 O HIS A 43 0.758 -14.018 -0.259 1.00 0.00 O ATOM 628 CB HIS A 43 1.557 -14.974 2.474 1.00 0.00 C ATOM 629 CG HIS A 43 0.202 -14.335 2.620 1.00 0.00 C ATOM 630 ND1 HIS A 43 -0.198 -13.125 3.133 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 -0.959 -14.980 2.232 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -1.584 -13.020 3.065 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -1.993 -14.166 2.515 1.00 0.00 N flip ATOM 0 H HIS A 43 1.471 -12.325 1.882 1.00 0.00 H new ATOM 0 HA HIS A 43 3.445 -14.580 1.466 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.443 -16.003 2.134 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.052 -15.012 3.444 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -1.024 -15.960 1.783 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -2.196 -12.191 3.387 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -2.970 -14.396 2.332 1.00 0.00 H new ATOM 641 N PHE A 44 2.744 -14.805 -0.834 1.00 0.00 N ATOM 642 CA PHE A 44 2.352 -14.986 -2.260 1.00 0.00 C ATOM 643 C PHE A 44 1.584 -16.301 -2.424 1.00 0.00 C ATOM 644 O PHE A 44 2.154 -17.373 -2.394 1.00 0.00 O ATOM 645 CB PHE A 44 3.687 -15.037 -3.008 1.00 0.00 C ATOM 646 CG PHE A 44 3.457 -15.069 -4.501 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.765 -14.026 -5.131 1.00 0.00 C ATOM 648 CD2 PHE A 44 3.948 -16.138 -5.259 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.565 -14.054 -6.516 1.00 0.00 C ATOM 650 CE2 PHE A 44 3.747 -16.167 -6.645 1.00 0.00 C ATOM 651 CZ PHE A 44 3.056 -15.124 -7.273 1.00 0.00 C ATOM 0 H PHE A 44 3.703 -15.077 -0.619 1.00 0.00 H new ATOM 0 HA PHE A 44 1.701 -14.195 -2.631 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.291 -14.168 -2.746 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.249 -15.920 -2.702 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.386 -13.200 -4.548 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.483 -16.942 -4.775 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.032 -13.250 -7.001 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.125 -16.993 -7.229 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.902 -15.145 -8.342 1.00 0.00 H new ATOM 661 N PHE A 45 0.293 -16.225 -2.589 1.00 0.00 N ATOM 662 CA PHE A 45 -0.516 -17.467 -2.745 1.00 0.00 C ATOM 663 C PHE A 45 -0.124 -18.193 -4.041 1.00 0.00 C ATOM 664 O PHE A 45 -0.257 -19.395 -4.154 1.00 0.00 O ATOM 665 CB PHE A 45 -1.973 -16.969 -2.768 1.00 0.00 C ATOM 666 CG PHE A 45 -2.726 -17.504 -3.967 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.840 -18.884 -4.168 1.00 0.00 C ATOM 668 CD2 PHE A 45 -3.307 -16.612 -4.873 1.00 0.00 C ATOM 669 CE1 PHE A 45 -3.536 -19.372 -5.280 1.00 0.00 C ATOM 670 CE2 PHE A 45 -4.003 -17.099 -5.986 1.00 0.00 C ATOM 671 CZ PHE A 45 -4.119 -18.480 -6.189 1.00 0.00 C ATOM 0 H PHE A 45 -0.238 -15.355 -2.623 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.359 -18.192 -1.946 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.478 -17.278 -1.853 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.985 -15.879 -2.787 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -2.392 -19.572 -3.466 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -3.219 -15.547 -4.714 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.624 -20.437 -5.437 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.450 -16.410 -6.688 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.658 -18.857 -7.046 1.00 0.00 H new ATOM 681 N LEU A 46 0.349 -17.470 -5.017 1.00 0.00 N ATOM 682 CA LEU A 46 0.740 -18.119 -6.301 1.00 0.00 C ATOM 683 C LEU A 46 2.224 -18.498 -6.276 1.00 0.00 C ATOM 684 O LEU A 46 2.797 -18.501 -5.199 1.00 0.00 O ATOM 685 CB LEU A 46 0.472 -17.061 -7.370 1.00 0.00 C ATOM 686 CG LEU A 46 -1.032 -16.803 -7.465 1.00 0.00 C ATOM 687 CD1 LEU A 46 -1.284 -15.300 -7.583 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.593 -17.514 -8.698 1.00 0.00 C ATOM 689 OXT LEU A 46 2.761 -18.778 -7.335 1.00 0.00 O ATOM 0 H LEU A 46 0.482 -16.459 -4.982 1.00 0.00 H new ATOM 0 HA LEU A 46 0.185 -19.039 -6.487 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.995 -16.138 -7.122 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.856 -17.396 -8.333 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.525 -17.184 -6.570 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.356 -15.115 -7.651 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.883 -14.794 -6.705 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.793 -14.918 -8.478 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.665 -17.331 -8.767 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.101 -17.133 -9.593 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.413 -18.586 -8.614 1.00 0.00 H new