USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 245 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 2 CYS SG : rot 170:sc= -2.23! USER MOD Set 1.2: A 7 CYS SG : rot 94:sc= -1.06! USER MOD Set 1.3: A 25 CYS SG : rot 176:sc= -13.4! USER MOD Set 1.4: A 28 CYS SG : rot 22:sc= 0.12 USER MOD Single : A 1 ILE N :NH3+ 180:sc= -7.11! (180deg=-7.11!) USER MOD Single : A 6 THR OG1 : rot 141:sc= 0.754 USER MOD Single : A 9 ASN : amide:sc= -1 K(o=-1,f=-1.9) USER MOD Single : A 11 THR OG1 : rot 77:sc= 0.236 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -8.08! C(o=-9.1!,f=-8.1!) USER MOD Single : A 17 GLN : amide:sc=-0.00635 X(o=-0.0064,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -58:sc= 0.839 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 10.077 3.480 4.321 1.00 0.00 N ATOM 2 CA ILE A 1 9.397 2.202 4.748 1.00 0.00 C ATOM 3 C ILE A 1 9.306 1.134 3.614 1.00 0.00 C ATOM 4 O ILE A 1 10.019 0.131 3.621 1.00 0.00 O ATOM 5 CB ILE A 1 8.111 2.538 5.564 1.00 0.00 C ATOM 6 CG1 ILE A 1 8.371 2.894 7.062 1.00 0.00 C ATOM 7 CG2 ILE A 1 6.921 1.556 5.432 1.00 0.00 C ATOM 8 CD1 ILE A 1 7.465 4.069 7.476 1.00 0.00 C ATOM 0 H1 ILE A 1 10.103 4.144 5.121 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.048 3.270 4.013 1.00 0.00 H new ATOM 0 H3 ILE A 1 9.549 3.908 3.534 1.00 0.00 H new ATOM 0 HA ILE A 1 10.023 1.655 5.453 1.00 0.00 H new ATOM 0 HB ILE A 1 7.787 3.444 5.052 1.00 0.00 H new ATOM 0 HG12 ILE A 1 8.172 2.028 7.693 1.00 0.00 H new ATOM 0 HG13 ILE A 1 9.418 3.160 7.207 1.00 0.00 H new ATOM 0 HG21 ILE A 1 6.092 1.904 6.048 1.00 0.00 H new ATOM 0 HG22 ILE A 1 6.603 1.507 4.390 1.00 0.00 H new ATOM 0 HG23 ILE A 1 7.229 0.565 5.764 1.00 0.00 H new ATOM 0 HD11 ILE A 1 7.646 4.317 8.522 1.00 0.00 H new ATOM 0 HD12 ILE A 1 7.686 4.936 6.853 1.00 0.00 H new ATOM 0 HD13 ILE A 1 6.420 3.786 7.346 1.00 0.00 H new ATOM 21 N CYS A 2 8.536 1.408 2.554 1.00 0.00 N ATOM 22 CA CYS A 2 7.953 0.356 1.674 1.00 0.00 C ATOM 23 C CYS A 2 8.680 -1.010 1.448 1.00 0.00 C ATOM 24 O CYS A 2 8.573 -1.925 2.270 1.00 0.00 O ATOM 25 CB CYS A 2 7.591 1.026 0.352 1.00 0.00 C ATOM 26 SG CYS A 2 6.141 0.280 -0.433 1.00 0.00 S ATOM 0 H CYS A 2 8.293 2.358 2.272 1.00 0.00 H new ATOM 0 HA CYS A 2 7.106 -0.016 2.250 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.401 2.085 0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.441 0.962 -0.328 1.00 0.00 H new ATOM 0 HG CYS A 2 5.763 1.017 -1.435 1.00 0.00 H new ATOM 32 N GLU A 3 9.389 -1.187 0.333 1.00 0.00 N ATOM 33 CA GLU A 3 9.637 -2.508 -0.302 1.00 0.00 C ATOM 34 C GLU A 3 8.411 -3.392 -0.708 1.00 0.00 C ATOM 35 O GLU A 3 7.421 -3.452 0.042 1.00 0.00 O ATOM 36 CB GLU A 3 10.677 -3.240 0.595 1.00 0.00 C ATOM 37 CG GLU A 3 10.472 -4.767 0.789 1.00 0.00 C ATOM 38 CD GLU A 3 11.551 -5.430 1.638 1.00 0.00 C ATOM 39 OE1 GLU A 3 12.679 -4.975 1.785 1.00 0.00 O ATOM 40 OE2 GLU A 3 11.121 -6.579 2.224 1.00 0.00 O ATOM 0 H GLU A 3 9.819 -0.413 -0.172 1.00 0.00 H new ATOM 0 HA GLU A 3 10.017 -2.311 -1.304 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.667 -3.080 0.169 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.673 -2.768 1.577 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.501 -4.938 1.254 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.446 -5.248 -0.189 1.00 0.00 H new ATOM 48 N GLU A 4 8.351 -3.970 -1.912 1.00 0.00 N ATOM 49 CA GLU A 4 7.042 -4.287 -2.558 1.00 0.00 C ATOM 50 C GLU A 4 6.320 -5.631 -2.265 1.00 0.00 C ATOM 51 O GLU A 4 5.114 -5.682 -2.592 1.00 0.00 O ATOM 52 CB GLU A 4 7.218 -3.974 -4.071 1.00 0.00 C ATOM 53 CG GLU A 4 7.610 -2.516 -4.436 1.00 0.00 C ATOM 54 CD GLU A 4 7.250 -2.122 -5.865 1.00 0.00 C ATOM 55 OE1 GLU A 4 7.335 -0.980 -6.300 1.00 0.00 O ATOM 56 OE2 GLU A 4 6.813 -3.178 -6.601 1.00 0.00 O ATOM 0 H GLU A 4 9.169 -4.230 -2.463 1.00 0.00 H new ATOM 0 HA GLU A 4 6.306 -3.653 -2.064 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.980 -4.643 -4.471 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.284 -4.214 -4.580 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.116 -1.833 -3.745 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.684 -2.392 -4.294 1.00 0.00 H new ATOM 64 N PRO A 5 6.800 -6.637 -1.532 1.00 0.00 N ATOM 65 CA PRO A 5 5.870 -7.508 -0.777 1.00 0.00 C ATOM 66 C PRO A 5 5.375 -6.958 0.615 1.00 0.00 C ATOM 67 O PRO A 5 4.903 -7.707 1.468 1.00 0.00 O ATOM 68 CB PRO A 5 6.708 -8.772 -0.683 1.00 0.00 C ATOM 69 CG PRO A 5 8.140 -8.254 -0.509 1.00 0.00 C ATOM 70 CD PRO A 5 8.215 -6.992 -1.374 1.00 0.00 C ATOM 0 HA PRO A 5 4.902 -7.626 -1.264 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.402 -9.392 0.160 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.611 -9.383 -1.580 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.354 -8.029 0.536 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.870 -8.997 -0.831 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.782 -6.198 -0.887 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.696 -7.184 -2.333 1.00 0.00 H new ATOM 78 N THR A 6 5.629 -5.672 0.872 1.00 0.00 N ATOM 79 CA THR A 6 4.956 -4.864 1.924 1.00 0.00 C ATOM 80 C THR A 6 3.666 -4.235 1.273 1.00 0.00 C ATOM 81 O THR A 6 2.605 -4.315 1.878 1.00 0.00 O ATOM 82 CB THR A 6 5.902 -3.865 2.657 1.00 0.00 C ATOM 83 OG1 THR A 6 7.217 -4.396 2.769 1.00 0.00 O ATOM 84 CG2 THR A 6 5.474 -3.550 4.102 1.00 0.00 C ATOM 0 H THR A 6 6.324 -5.140 0.348 1.00 0.00 H new ATOM 0 HA THR A 6 4.648 -5.499 2.755 1.00 0.00 H new ATOM 0 HB THR A 6 5.858 -2.963 2.047 1.00 0.00 H new ATOM 0 HG1 THR A 6 7.872 -3.681 2.624 1.00 0.00 H new ATOM 0 HG21 THR A 6 6.180 -2.849 4.546 1.00 0.00 H new ATOM 0 HG22 THR A 6 4.478 -3.108 4.098 1.00 0.00 H new ATOM 0 HG23 THR A 6 5.460 -4.470 4.686 1.00 0.00 H new ATOM 92 N CYS A 7 3.862 -3.523 0.172 1.00 0.00 N ATOM 93 CA CYS A 7 2.999 -2.745 -0.861 1.00 0.00 C ATOM 94 C CYS A 7 1.898 -3.365 -1.859 1.00 0.00 C ATOM 95 O CYS A 7 0.874 -2.811 -2.011 1.00 0.00 O ATOM 96 CB CYS A 7 4.014 -1.817 -1.524 1.00 0.00 C ATOM 97 SG CYS A 7 3.940 -1.421 -3.275 1.00 0.00 S ATOM 0 H CYS A 7 4.833 -3.427 -0.125 1.00 0.00 H new ATOM 0 HA CYS A 7 2.186 -2.324 -0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.973 -0.870 -0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.999 -2.246 -1.340 1.00 0.00 H new ATOM 0 HG CYS A 7 3.282 -0.312 -3.442 1.00 0.00 H new ATOM 103 N ARG A 8 2.302 -4.530 -2.275 1.00 0.00 N ATOM 104 CA ARG A 8 1.396 -5.604 -2.726 1.00 0.00 C ATOM 105 C ARG A 8 0.501 -6.176 -1.556 1.00 0.00 C ATOM 106 O ARG A 8 -0.727 -6.178 -1.584 1.00 0.00 O ATOM 107 CB ARG A 8 2.174 -6.601 -3.603 1.00 0.00 C ATOM 108 CG ARG A 8 2.974 -6.050 -4.811 1.00 0.00 C ATOM 109 CD ARG A 8 3.514 -7.121 -5.772 1.00 0.00 C ATOM 110 NE ARG A 8 3.939 -6.522 -7.063 1.00 0.00 N ATOM 111 CZ ARG A 8 4.560 -7.175 -8.041 1.00 0.00 C ATOM 112 NH1 ARG A 8 5.064 -8.369 -7.927 1.00 0.00 N ATOM 113 NH2 ARG A 8 4.678 -6.579 -9.172 1.00 0.00 N ATOM 0 H ARG A 8 3.288 -4.788 -2.320 1.00 0.00 H new ATOM 0 HA ARG A 8 0.625 -5.211 -3.389 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.872 -7.136 -2.959 1.00 0.00 H new ATOM 0 HB3 ARG A 8 1.463 -7.335 -3.982 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.334 -5.369 -5.372 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.812 -5.463 -4.436 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.358 -7.634 -5.311 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.745 -7.872 -5.953 1.00 0.00 H new ATOM 0 HE ARG A 8 3.739 -5.533 -7.211 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.996 -8.869 -7.040 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.527 -8.805 -8.724 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.302 -5.639 -9.295 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.148 -7.046 -9.948 1.00 0.00 H new ATOM 126 N ASN A 9 1.213 -6.501 -0.468 1.00 0.00 N ATOM 127 CA ASN A 9 0.788 -6.435 0.947 1.00 0.00 C ATOM 128 C ASN A 9 0.036 -5.109 1.406 1.00 0.00 C ATOM 129 O ASN A 9 -0.821 -5.238 2.261 1.00 0.00 O ATOM 130 CB ASN A 9 2.003 -6.966 1.792 1.00 0.00 C ATOM 131 CG ASN A 9 2.225 -8.480 1.720 1.00 0.00 C ATOM 132 OD1 ASN A 9 1.951 -9.132 0.721 1.00 0.00 O ATOM 133 ND2 ASN A 9 2.725 -9.090 2.763 1.00 0.00 N ATOM 0 H ASN A 9 2.170 -6.842 -0.554 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.064 -7.088 1.137 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.909 -6.464 1.454 1.00 0.00 H new ATOM 0 HB3 ASN A 9 1.853 -6.684 2.834 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.882 -10.097 2.738 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.958 -8.558 3.602 1.00 0.00 H new ATOM 140 N ARG A 10 0.435 -3.912 0.980 1.00 0.00 N ATOM 141 CA ARG A 10 -0.100 -2.501 1.114 1.00 0.00 C ATOM 142 C ARG A 10 -1.237 -1.913 0.085 1.00 0.00 C ATOM 143 O ARG A 10 -1.888 -1.003 0.471 1.00 0.00 O ATOM 144 CB ARG A 10 0.957 -1.454 1.453 1.00 0.00 C ATOM 145 CG ARG A 10 2.024 -1.730 2.539 1.00 0.00 C ATOM 146 CD ARG A 10 2.346 -0.541 3.457 1.00 0.00 C ATOM 147 NE ARG A 10 3.354 -0.916 4.482 1.00 0.00 N ATOM 148 CZ ARG A 10 3.326 -0.541 5.757 1.00 0.00 C ATOM 149 NH1 ARG A 10 2.351 0.117 6.311 1.00 0.00 N ATOM 150 NH2 ARG A 10 4.329 -0.862 6.492 1.00 0.00 N ATOM 0 H ARG A 10 1.294 -3.875 0.431 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.725 -2.700 1.985 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.490 -1.227 0.530 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.428 -0.548 1.747 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.685 -2.563 3.155 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.944 -2.050 2.049 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.720 0.292 2.861 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.435 -0.198 3.947 1.00 0.00 H new ATOM 0 HE ARG A 10 4.129 -1.508 4.184 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.535 0.380 5.759 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.402 0.370 7.298 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.108 -1.385 6.092 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.347 -0.593 7.476 1.00 0.00 H new ATOM 163 N THR A 11 -1.142 -2.507 -1.016 1.00 0.00 N ATOM 164 CA THR A 11 -2.192 -2.727 -2.047 1.00 0.00 C ATOM 165 C THR A 11 -3.460 -3.458 -1.430 1.00 0.00 C ATOM 166 O THR A 11 -4.563 -3.071 -1.683 1.00 0.00 O ATOM 167 CB THR A 11 -1.538 -3.449 -3.217 1.00 0.00 C ATOM 168 OG1 THR A 11 -0.787 -2.621 -4.093 1.00 0.00 O ATOM 169 CG2 THR A 11 -2.600 -4.165 -4.093 1.00 0.00 C ATOM 0 H THR A 11 -0.254 -2.917 -1.304 1.00 0.00 H new ATOM 0 HA THR A 11 -2.595 -1.786 -2.421 1.00 0.00 H new ATOM 0 HB THR A 11 -0.853 -4.146 -2.734 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.074 -2.403 -3.679 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.106 -4.673 -4.921 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.138 -4.895 -3.489 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.303 -3.430 -4.485 1.00 0.00 H new ATOM 177 N ARG A 12 -3.059 -4.445 -0.653 1.00 0.00 N ATOM 178 CA ARG A 12 -3.730 -5.248 0.436 1.00 0.00 C ATOM 179 C ARG A 12 -4.267 -4.510 1.698 1.00 0.00 C ATOM 180 O ARG A 12 -5.429 -4.633 2.075 1.00 0.00 O ATOM 181 CB ARG A 12 -2.710 -6.468 0.625 1.00 0.00 C ATOM 182 CG ARG A 12 -2.643 -7.267 1.915 1.00 0.00 C ATOM 183 CD ARG A 12 -2.981 -6.455 3.205 1.00 0.00 C ATOM 184 NE ARG A 12 -3.296 -7.353 4.337 1.00 0.00 N ATOM 185 CZ ARG A 12 -2.453 -7.709 5.302 1.00 0.00 C ATOM 186 NH1 ARG A 12 -1.206 -7.345 5.363 1.00 0.00 N ATOM 187 NH2 ARG A 12 -2.909 -8.456 6.242 1.00 0.00 N ATOM 0 H ARG A 12 -2.102 -4.780 -0.765 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.730 -5.579 0.155 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.918 -7.179 -0.175 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.710 -6.072 0.448 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.332 -8.108 1.841 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.641 -7.683 2.017 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.137 -5.817 3.468 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.829 -5.798 3.012 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.242 -7.732 4.381 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.814 -6.745 4.637 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.620 -7.659 6.137 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.885 -8.753 6.229 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.296 -8.752 7.001 1.00 0.00 H new ATOM 200 N HIS A 13 -3.355 -3.815 2.357 1.00 0.00 N ATOM 201 CA HIS A 13 -3.403 -2.476 3.072 1.00 0.00 C ATOM 202 C HIS A 13 -4.031 -1.272 2.248 1.00 0.00 C ATOM 203 O HIS A 13 -4.697 -0.410 2.724 1.00 0.00 O ATOM 204 CB HIS A 13 -2.231 -2.126 4.040 1.00 0.00 C ATOM 205 CG HIS A 13 -2.161 -2.856 5.378 1.00 0.00 C ATOM 206 ND1 HIS A 13 -2.027 -4.243 5.547 1.00 0.00 N flip ATOM 207 CD2 HIS A 13 -2.096 -2.207 6.605 1.00 0.00 C flip ATOM 208 CE1 HIS A 13 -1.867 -4.550 6.885 1.00 0.00 C flip ATOM 209 NE2 HIS A 13 -1.892 -3.290 7.420 1.00 0.00 N flip ATOM 0 H HIS A 13 -2.415 -4.203 2.435 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.179 -2.678 3.811 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.296 -2.309 3.511 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.277 -1.057 4.246 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.181 -1.158 6.846 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.755 -5.509 7.369 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.759 -3.158 8.423 1.00 0.00 H new ATOM 217 N LEU A 14 -3.835 -1.436 0.928 1.00 0.00 N ATOM 218 CA LEU A 14 -4.892 -0.833 0.056 1.00 0.00 C ATOM 219 C LEU A 14 -6.394 -1.245 0.326 1.00 0.00 C ATOM 220 O LEU A 14 -7.108 -0.305 0.688 1.00 0.00 O ATOM 221 CB LEU A 14 -4.370 -0.715 -1.426 1.00 0.00 C ATOM 222 CG LEU A 14 -5.518 -0.435 -2.413 1.00 0.00 C ATOM 223 CD1 LEU A 14 -5.785 1.053 -2.617 1.00 0.00 C ATOM 224 CD2 LEU A 14 -5.391 -1.067 -3.781 1.00 0.00 C ATOM 0 H LEU A 14 -3.060 -1.917 0.470 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.044 0.195 0.383 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.632 0.085 -1.489 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.864 -1.638 -1.708 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.355 -0.915 -1.905 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.605 1.182 -3.323 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.052 1.509 -1.664 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.889 1.533 -3.010 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.257 -0.800 -4.387 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.484 -0.707 -4.265 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.341 -2.151 -3.678 1.00 0.00 H new ATOM 236 N PRO A 15 -6.830 -2.466 0.311 1.00 0.00 N ATOM 237 CA PRO A 15 -8.070 -2.650 1.206 1.00 0.00 C ATOM 238 C PRO A 15 -8.098 -2.304 2.712 1.00 0.00 C ATOM 239 O PRO A 15 -8.982 -2.589 3.475 1.00 0.00 O ATOM 240 CB PRO A 15 -8.205 -4.181 1.065 1.00 0.00 C ATOM 241 CG PRO A 15 -8.073 -4.331 -0.442 1.00 0.00 C ATOM 242 CD PRO A 15 -6.744 -3.529 -0.672 1.00 0.00 C ATOM 0 HA PRO A 15 -8.832 -1.943 0.877 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.425 -4.718 1.605 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.161 -4.549 1.436 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.992 -5.373 -0.753 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.918 -3.903 -0.980 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.864 -4.153 -0.516 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.680 -3.136 -1.687 1.00 0.00 H new ATOM 250 N LEU A 16 -6.914 -1.767 3.108 1.00 0.00 N ATOM 251 CA LEU A 16 -6.925 -0.835 4.261 1.00 0.00 C ATOM 252 C LEU A 16 -7.458 0.615 3.952 1.00 0.00 C ATOM 253 O LEU A 16 -6.970 1.621 4.459 1.00 0.00 O ATOM 254 CB LEU A 16 -5.617 -0.951 5.090 1.00 0.00 C ATOM 255 CG LEU A 16 -5.774 -1.019 6.619 1.00 0.00 C ATOM 256 CD1 LEU A 16 -4.776 -1.938 7.308 1.00 0.00 C ATOM 257 CD2 LEU A 16 -5.603 0.344 7.289 1.00 0.00 C ATOM 0 H LEU A 16 -6.004 -1.946 2.682 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.712 -1.169 4.938 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.084 -1.844 4.762 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.985 -0.096 4.850 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.786 -1.405 6.738 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.955 -1.929 8.383 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.894 -2.953 6.929 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.763 -1.591 7.106 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.724 0.237 8.367 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.608 0.734 7.072 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -6.355 1.034 6.906 1.00 0.00 H new ATOM 269 N GLN A 17 -8.533 0.663 3.152 1.00 0.00 N ATOM 270 CA GLN A 17 -8.982 1.806 2.322 1.00 0.00 C ATOM 271 C GLN A 17 -9.972 2.857 2.914 1.00 0.00 C ATOM 272 O GLN A 17 -11.146 2.905 2.551 1.00 0.00 O ATOM 273 CB GLN A 17 -9.386 1.267 0.915 1.00 0.00 C ATOM 274 CG GLN A 17 -10.855 0.781 0.730 1.00 0.00 C ATOM 275 CD GLN A 17 -11.078 -0.157 -0.454 1.00 0.00 C ATOM 276 OE1 GLN A 17 -11.806 -1.142 -0.382 1.00 0.00 O ATOM 277 NE2 GLN A 17 -10.465 0.111 -1.577 1.00 0.00 N ATOM 0 H GLN A 17 -9.154 -0.140 3.057 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.111 2.459 2.267 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.197 2.054 0.185 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.723 0.438 0.668 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -11.172 0.274 1.641 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -11.498 1.653 0.610 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -9.858 0.928 -1.644 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.593 -0.497 -2.386 1.00 0.00 H new ATOM 286 N PHE A 18 -9.458 3.796 3.695 1.00 0.00 N ATOM 287 CA PHE A 18 -9.609 5.260 3.634 1.00 0.00 C ATOM 288 C PHE A 18 -9.166 5.977 2.291 1.00 0.00 C ATOM 289 O PHE A 18 -9.448 7.135 2.011 1.00 0.00 O ATOM 290 CB PHE A 18 -8.691 5.821 4.753 1.00 0.00 C ATOM 291 CG PHE A 18 -9.136 6.625 5.948 1.00 0.00 C ATOM 292 CD1 PHE A 18 -9.207 8.010 5.842 1.00 0.00 C ATOM 293 CD2 PHE A 18 -9.139 6.011 7.198 1.00 0.00 C ATOM 294 CE1 PHE A 18 -9.219 8.785 6.989 1.00 0.00 C ATOM 295 CE2 PHE A 18 -9.150 6.783 8.344 1.00 0.00 C ATOM 296 CZ PHE A 18 -9.183 8.178 8.249 1.00 0.00 C ATOM 0 H PHE A 18 -8.857 3.531 4.476 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.677 5.458 3.727 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -8.163 4.958 5.160 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -7.950 6.437 4.244 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.253 8.478 4.870 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.133 4.934 7.272 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -9.256 9.862 6.911 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.133 6.309 9.314 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.181 8.783 9.143 1.00 0.00 H new ATOM 306 N SER A 19 -8.314 5.223 1.546 1.00 0.00 N ATOM 307 CA SER A 19 -7.566 5.538 0.312 1.00 0.00 C ATOM 308 C SER A 19 -7.954 4.481 -0.781 1.00 0.00 C ATOM 309 O SER A 19 -7.669 3.292 -0.656 1.00 0.00 O ATOM 310 CB SER A 19 -6.053 5.669 0.613 1.00 0.00 C ATOM 311 OG SER A 19 -5.642 5.501 1.975 1.00 0.00 O ATOM 0 H SER A 19 -8.116 4.266 1.837 1.00 0.00 H new ATOM 0 HA SER A 19 -7.838 6.513 -0.093 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.523 4.935 0.007 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.726 6.654 0.280 1.00 0.00 H new ATOM 0 HG SER A 19 -4.669 5.604 2.038 1.00 0.00 H new ATOM 317 N ARG A 20 -8.479 4.956 -1.915 1.00 0.00 N ATOM 318 CA ARG A 20 -8.376 4.272 -3.234 1.00 0.00 C ATOM 319 C ARG A 20 -7.168 4.781 -4.101 1.00 0.00 C ATOM 320 O ARG A 20 -7.340 5.515 -5.072 1.00 0.00 O ATOM 321 CB ARG A 20 -9.750 4.179 -3.917 1.00 0.00 C ATOM 322 CG ARG A 20 -9.894 3.253 -5.153 1.00 0.00 C ATOM 323 CD ARG A 20 -9.462 1.793 -4.900 1.00 0.00 C ATOM 324 NE ARG A 20 -9.141 1.103 -6.173 1.00 0.00 N ATOM 325 CZ ARG A 20 -9.205 -0.209 -6.377 1.00 0.00 C ATOM 326 NH1 ARG A 20 -9.738 -1.059 -5.550 1.00 0.00 N ATOM 327 NH2 ARG A 20 -8.716 -0.663 -7.474 1.00 0.00 N ATOM 0 H ARG A 20 -8.995 5.835 -1.957 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.096 3.231 -3.075 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.472 3.850 -3.169 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.040 5.185 -4.219 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.934 3.261 -5.481 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.299 3.660 -5.970 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.591 1.777 -4.244 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.260 1.259 -4.384 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.846 1.684 -6.958 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.145 -0.732 -4.674 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.749 -2.053 -5.777 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.299 -0.023 -8.150 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.745 -1.664 -7.670 1.00 0.00 H new ATOM 340 N THR A 21 -5.953 4.491 -3.637 1.00 0.00 N ATOM 341 CA THR A 21 -4.728 5.266 -3.973 1.00 0.00 C ATOM 342 C THR A 21 -4.627 6.632 -3.189 1.00 0.00 C ATOM 343 O THR A 21 -4.465 7.708 -3.757 1.00 0.00 O ATOM 344 CB THR A 21 -4.508 5.320 -5.494 1.00 0.00 C ATOM 345 OG1 THR A 21 -5.052 6.479 -6.116 1.00 0.00 O ATOM 346 CG2 THR A 21 -5.193 4.096 -6.167 1.00 0.00 C ATOM 0 H THR A 21 -5.775 3.706 -3.010 1.00 0.00 H new ATOM 0 HA THR A 21 -3.857 4.729 -3.596 1.00 0.00 H new ATOM 0 HB THR A 21 -3.426 5.329 -5.628 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.015 6.523 -5.941 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.035 4.138 -7.245 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.762 3.176 -5.772 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.262 4.116 -5.956 1.00 0.00 H new ATOM 354 N GLY A 22 -4.880 6.549 -1.869 1.00 0.00 N ATOM 355 CA GLY A 22 -4.734 7.682 -0.920 1.00 0.00 C ATOM 356 C GLY A 22 -3.604 7.627 0.150 1.00 0.00 C ATOM 357 O GLY A 22 -3.750 8.385 1.116 1.00 0.00 O ATOM 0 H GLY A 22 -5.195 5.688 -1.422 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.587 8.588 -1.508 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.682 7.795 -0.393 1.00 0.00 H new ATOM 361 N PRO A 23 -2.487 6.846 0.097 1.00 0.00 N ATOM 362 CA PRO A 23 -2.024 6.020 -1.077 1.00 0.00 C ATOM 363 C PRO A 23 -1.759 4.484 -0.963 1.00 0.00 C ATOM 364 O PRO A 23 -0.801 4.103 -0.231 1.00 0.00 O ATOM 365 CB PRO A 23 -0.688 6.805 -1.231 1.00 0.00 C ATOM 366 CG PRO A 23 -0.117 6.871 0.188 1.00 0.00 C ATOM 367 CD PRO A 23 -1.357 7.032 1.057 1.00 0.00 C ATOM 0 HA PRO A 23 -2.776 5.948 -1.863 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.005 6.296 -1.911 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.858 7.802 -1.637 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.437 5.967 0.441 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.569 7.709 0.307 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.385 6.292 1.857 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.390 8.014 1.530 1.00 0.00 H new ATOM 375 N LEU A 24 -2.387 3.530 -1.673 1.00 0.00 N ATOM 376 CA LEU A 24 -2.053 2.085 -1.436 1.00 0.00 C ATOM 377 C LEU A 24 -2.143 1.000 -2.538 1.00 0.00 C ATOM 378 O LEU A 24 -3.124 0.891 -3.250 1.00 0.00 O ATOM 379 CB LEU A 24 -2.752 1.610 -0.127 1.00 0.00 C ATOM 380 CG LEU A 24 -2.647 2.420 1.178 1.00 0.00 C ATOM 381 CD1 LEU A 24 -3.774 2.129 2.163 1.00 0.00 C ATOM 382 CD2 LEU A 24 -1.350 2.130 1.933 1.00 0.00 C ATOM 0 H LEU A 24 -3.097 3.703 -2.385 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.966 2.149 -1.393 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.813 1.509 -0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.375 0.610 0.089 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.694 3.456 0.844 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.638 2.733 3.060 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.732 2.373 1.703 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.759 1.073 2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.320 2.724 2.847 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.306 1.071 2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.498 2.388 1.305 1.00 0.00 H new ATOM 394 N CYS A 25 -1.093 0.207 -2.693 1.00 0.00 N ATOM 395 CA CYS A 25 0.354 0.566 -2.698 1.00 0.00 C ATOM 396 C CYS A 25 1.087 0.740 -4.046 1.00 0.00 C ATOM 397 O CYS A 25 2.240 1.136 -3.892 1.00 0.00 O ATOM 398 CB CYS A 25 1.201 -0.306 -1.650 1.00 0.00 C ATOM 399 SG CYS A 25 2.293 1.030 -0.789 1.00 0.00 S ATOM 0 H CYS A 25 -1.222 -0.795 -2.832 1.00 0.00 H new ATOM 0 HA CYS A 25 0.305 1.602 -2.364 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.558 -0.825 -0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.804 -1.065 -2.147 1.00 0.00 H new ATOM 0 HG CYS A 25 2.986 0.477 0.162 1.00 0.00 H new ATOM 405 N PRO A 26 0.535 0.721 -5.217 1.00 0.00 N ATOM 406 CA PRO A 26 1.007 1.745 -6.202 1.00 0.00 C ATOM 407 C PRO A 26 0.339 3.141 -6.061 1.00 0.00 C ATOM 408 O PRO A 26 0.444 3.984 -6.959 1.00 0.00 O ATOM 409 CB PRO A 26 0.693 0.992 -7.468 1.00 0.00 C ATOM 410 CG PRO A 26 -0.786 0.596 -7.130 1.00 0.00 C ATOM 411 CD PRO A 26 -0.825 0.308 -5.612 1.00 0.00 C ATOM 0 HA PRO A 26 2.047 2.056 -6.102 1.00 0.00 H new ATOM 0 HB2 PRO A 26 0.773 1.611 -8.361 1.00 0.00 H new ATOM 0 HB3 PRO A 26 1.340 0.128 -7.620 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.473 1.401 -7.390 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.093 -0.281 -7.700 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.597 0.885 -5.102 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -1.017 -0.743 -5.396 1.00 0.00 H new ATOM 419 N ALA A 27 -0.283 3.451 -4.925 1.00 0.00 N ATOM 420 CA ALA A 27 -0.218 4.861 -4.433 1.00 0.00 C ATOM 421 C ALA A 27 1.082 5.089 -3.575 1.00 0.00 C ATOM 422 O ALA A 27 1.295 6.170 -3.028 1.00 0.00 O ATOM 423 CB ALA A 27 -1.564 5.135 -3.742 1.00 0.00 C ATOM 0 H ALA A 27 -0.813 2.802 -4.344 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.107 5.600 -5.226 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.576 6.156 -3.360 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.374 5.007 -4.460 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.698 4.437 -2.916 1.00 0.00 H new ATOM 429 N CYS A 28 2.066 4.148 -3.554 1.00 0.00 N ATOM 430 CA CYS A 28 3.123 4.215 -2.507 1.00 0.00 C ATOM 431 C CYS A 28 4.191 5.353 -2.665 1.00 0.00 C ATOM 432 O CYS A 28 4.954 5.383 -3.632 1.00 0.00 O ATOM 433 CB CYS A 28 3.694 2.813 -2.223 1.00 0.00 C ATOM 434 SG CYS A 28 4.966 2.292 -3.422 1.00 0.00 S ATOM 0 H CYS A 28 2.150 3.373 -4.212 1.00 0.00 H new ATOM 0 HA CYS A 28 2.622 4.552 -1.599 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.123 2.800 -1.221 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.880 2.089 -2.231 1.00 0.00 H new ATOM 0 HG CYS A 28 5.477 3.341 -3.996 1.00 0.00 H new ATOM 440 N MET A 29 4.156 6.377 -1.807 1.00 0.00 N ATOM 441 CA MET A 29 5.240 7.390 -1.683 1.00 0.00 C ATOM 442 C MET A 29 5.994 7.342 -0.310 1.00 0.00 C ATOM 443 O MET A 29 5.803 8.188 0.562 1.00 0.00 O ATOM 444 CB MET A 29 4.600 8.755 -2.067 1.00 0.00 C ATOM 445 CG MET A 29 4.396 8.987 -3.580 1.00 0.00 C ATOM 446 SD MET A 29 4.386 10.747 -3.990 1.00 0.00 S ATOM 447 CE MET A 29 2.645 11.134 -3.743 1.00 0.00 C ATOM 0 H MET A 29 3.376 6.538 -1.170 1.00 0.00 H new ATOM 0 HA MET A 29 6.064 7.182 -2.366 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.633 8.837 -1.570 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.228 9.555 -1.675 1.00 0.00 H new ATOM 0 HG2 MET A 29 5.191 8.488 -4.135 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.455 8.535 -3.894 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.473 12.189 -3.957 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.038 10.525 -4.413 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.368 10.923 -2.710 1.00 0.00 H new ATOM 457 N LYS A 30 6.748 6.259 -0.065 1.00 0.00 N ATOM 458 CA LYS A 30 7.355 5.904 1.249 1.00 0.00 C ATOM 459 C LYS A 30 8.915 5.844 1.146 1.00 0.00 C ATOM 460 O LYS A 30 9.484 5.997 0.063 1.00 0.00 O ATOM 461 CB LYS A 30 6.686 4.621 1.849 1.00 0.00 C ATOM 462 CG LYS A 30 5.163 4.417 1.598 1.00 0.00 C ATOM 463 CD LYS A 30 4.323 5.718 1.498 1.00 0.00 C ATOM 464 CE LYS A 30 2.886 5.668 2.069 1.00 0.00 C ATOM 465 NZ LYS A 30 2.889 5.558 3.543 1.00 0.00 N ATOM 0 H LYS A 30 6.965 5.578 -0.792 1.00 0.00 H new ATOM 0 HA LYS A 30 7.147 6.695 1.970 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.211 3.752 1.453 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.851 4.629 2.926 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.037 3.852 0.674 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.758 3.805 2.404 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.865 6.512 2.012 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.261 6.002 0.448 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.344 6.566 1.772 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.353 4.819 1.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.909 5.527 3.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.384 4.688 3.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.375 6.381 3.952 1.00 0.00 H new ATOM 478 N ALA A 31 9.626 5.767 2.275 1.00 0.00 N ATOM 479 CA ALA A 31 11.071 5.404 2.284 1.00 0.00 C ATOM 480 C ALA A 31 11.971 6.396 1.480 1.00 0.00 C ATOM 481 O ALA A 31 12.531 6.140 0.414 1.00 0.00 O ATOM 482 CB ALA A 31 11.139 3.950 1.779 1.00 0.00 C ATOM 0 H ALA A 31 9.237 5.949 3.200 1.00 0.00 H new ATOM 0 HA ALA A 31 11.485 5.481 3.289 1.00 0.00 H new ATOM 0 HB1 ALA A 31 12.177 3.619 1.761 1.00 0.00 H new ATOM 0 HB2 ALA A 31 10.565 3.306 2.445 1.00 0.00 H new ATOM 0 HB3 ALA A 31 10.723 3.894 0.773 1.00 0.00 H new TER 488 ALA A 31