USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 283 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 28 LYS NZ :NH3+ 148:sc= 0.654 (180deg=-0.00473) USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0.573 USER MOD Single : A 6 LYS NZ :NH3+ -176:sc= 2.07 (180deg=1.99) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.149 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 1.07 K(o=1.1,f=-10!) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= 2.49 (180deg=2.31) USER MOD Single : A 20 GLN : amide:sc= 0.558 K(o=0.56,f=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.733 K(o=0.73,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 149:sc= 1.06 (180deg=0.486) USER MOD Single : A 35 LYS NZ :NH3+ -151:sc= 1.97 (180deg=0.695) USER MOD ----------------------------------------------------------------- ATOM 17 N VAL A 2 3.194 2.650 -1.946 1.00 1.00 N ATOM 18 CA VAL A 2 3.220 3.926 -2.597 1.00 1.00 C ATOM 19 C VAL A 2 3.089 3.456 -4.018 1.00 1.00 C ATOM 20 O VAL A 2 3.679 2.448 -4.393 1.00 1.00 O ATOM 21 CB VAL A 2 4.526 4.706 -2.442 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.422 6.076 -3.147 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.845 4.906 -0.950 1.00 1.00 C ATOM 0 HA VAL A 2 2.473 4.618 -2.208 1.00 1.00 H new ATOM 0 HB VAL A 2 5.330 4.135 -2.906 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.360 6.619 -3.027 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.223 5.925 -4.208 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.610 6.652 -2.704 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.777 5.462 -0.849 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.036 5.463 -0.477 1.00 1.00 H new ATOM 0 HG23 VAL A 2 4.948 3.935 -0.467 1.00 1.00 H new ATOM 33 N ILE A 3 2.253 4.113 -4.803 1.00 1.00 N ATOM 34 CA ILE A 3 2.071 3.952 -6.191 1.00 1.00 C ATOM 35 C ILE A 3 2.258 5.344 -6.742 1.00 1.00 C ATOM 36 O ILE A 3 2.086 6.356 -6.065 1.00 1.00 O ATOM 37 CB ILE A 3 0.660 3.481 -6.546 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.266 3.266 -5.321 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.855 2.202 -7.377 1.00 1.00 C ATOM 40 CD1 ILE A 3 -1.675 2.770 -5.707 1.00 1.00 C ATOM 0 H ILE A 3 1.638 4.834 -4.426 1.00 1.00 H new ATOM 0 HA ILE A 3 2.758 3.205 -6.589 1.00 1.00 H new ATOM 0 HB ILE A 3 0.133 4.253 -7.107 1.00 1.00 H new ATOM 0 HG12 ILE A 3 0.195 2.544 -4.647 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.355 4.203 -4.772 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -0.118 1.806 -7.669 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.435 2.433 -8.270 1.00 1.00 H new ATOM 0 HG23 ILE A 3 1.386 1.459 -6.782 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.274 2.639 -4.806 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.153 3.503 -6.357 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -1.595 1.818 -6.231 1.00 1.00 H new ATOM 52 N ASP A 4 2.536 5.412 -8.038 1.00 1.00 N ATOM 53 CA ASP A 4 2.627 6.607 -8.841 1.00 1.00 C ATOM 54 C ASP A 4 1.261 6.976 -9.415 1.00 1.00 C ATOM 55 O ASP A 4 1.068 7.376 -10.567 1.00 1.00 O ATOM 56 CB ASP A 4 3.765 6.490 -9.889 1.00 1.00 C ATOM 57 CG ASP A 4 4.494 7.806 -10.035 1.00 1.00 C ATOM 58 OD1 ASP A 4 3.907 8.806 -10.527 1.00 1.00 O ATOM 59 OD2 ASP A 4 5.675 7.890 -9.626 1.00 1.00 O ATOM 0 H ASP A 4 2.715 4.570 -8.586 1.00 1.00 H new ATOM 0 HA ASP A 4 2.912 7.450 -8.211 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.466 5.712 -9.587 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.351 6.189 -10.851 1.00 1.00 H new ATOM 64 N VAL A 5 0.269 6.879 -8.524 1.00 1.00 N ATOM 65 CA VAL A 5 -1.078 7.346 -8.676 1.00 1.00 C ATOM 66 C VAL A 5 -1.049 8.731 -8.098 1.00 1.00 C ATOM 67 O VAL A 5 -0.759 8.938 -6.920 1.00 1.00 O ATOM 68 CB VAL A 5 -2.103 6.471 -7.970 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.483 7.159 -7.900 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.212 5.148 -8.754 1.00 1.00 C ATOM 0 H VAL A 5 0.416 6.436 -7.617 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.390 7.322 -9.720 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.781 6.291 -6.944 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.190 6.505 -7.389 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.395 8.097 -7.352 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.840 7.362 -8.910 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -2.941 4.498 -8.271 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.531 5.356 -9.775 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.241 4.654 -8.771 1.00 1.00 H new ATOM 80 N LYS A 6 -1.243 9.733 -8.960 1.00 1.00 N ATOM 81 CA LYS A 6 -0.864 11.085 -8.652 1.00 1.00 C ATOM 82 C LYS A 6 -2.073 11.844 -8.180 1.00 1.00 C ATOM 83 O LYS A 6 -3.161 11.723 -8.738 1.00 1.00 O ATOM 84 CB LYS A 6 -0.158 11.770 -9.845 1.00 1.00 C ATOM 85 CG LYS A 6 0.563 10.739 -10.729 1.00 1.00 C ATOM 86 CD LYS A 6 1.488 11.323 -11.804 1.00 1.00 C ATOM 87 CE LYS A 6 1.786 10.344 -12.954 1.00 1.00 C ATOM 88 NZ LYS A 6 2.206 9.023 -12.451 1.00 1.00 N ATOM 0 H LYS A 6 -1.665 9.615 -9.881 1.00 1.00 H new ATOM 0 HA LYS A 6 -0.131 11.076 -7.846 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.890 12.315 -10.440 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.560 12.502 -9.475 1.00 1.00 H new ATOM 0 HG2 LYS A 6 1.150 10.083 -10.087 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -0.187 10.118 -11.218 1.00 1.00 H new ATOM 0 HD2 LYS A 6 1.032 12.225 -12.214 1.00 1.00 H new ATOM 0 HD3 LYS A 6 2.428 11.623 -11.340 1.00 1.00 H new ATOM 0 HE2 LYS A 6 0.897 10.231 -13.575 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.569 10.757 -13.590 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 2.463 8.412 -13.252 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.028 9.136 -11.824 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 1.424 8.588 -11.921 1.00 1.00 H new ATOM 102 N CYS A 7 -1.911 12.582 -7.080 1.00 1.00 N ATOM 103 CA CYS A 7 -3.048 13.092 -6.353 1.00 1.00 C ATOM 104 C CYS A 7 -3.018 14.519 -5.886 1.00 1.00 C ATOM 105 O CYS A 7 -1.982 15.128 -5.633 1.00 1.00 O ATOM 106 CB CYS A 7 -3.339 12.218 -5.112 1.00 1.00 C ATOM 107 SG CYS A 7 -1.904 11.955 -4.019 1.00 1.00 S ATOM 0 H CYS A 7 -1.005 12.832 -6.684 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.824 13.053 -7.117 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.139 12.683 -4.535 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.709 11.248 -5.445 1.00 1.00 H new ATOM 112 N THR A 8 -4.244 15.029 -5.679 1.00 1.00 N ATOM 113 CA THR A 8 -4.540 16.156 -4.803 1.00 1.00 C ATOM 114 C THR A 8 -5.288 15.686 -3.572 1.00 1.00 C ATOM 115 O THR A 8 -5.247 16.278 -2.497 1.00 1.00 O ATOM 116 CB THR A 8 -5.263 17.301 -5.524 1.00 1.00 C ATOM 117 OG1 THR A 8 -5.548 18.408 -4.678 1.00 1.00 O ATOM 118 CG2 THR A 8 -6.604 16.849 -6.120 1.00 1.00 C ATOM 0 H THR A 8 -5.075 14.651 -6.134 1.00 1.00 H new ATOM 0 HA THR A 8 -3.588 16.577 -4.480 1.00 1.00 H new ATOM 0 HB THR A 8 -4.567 17.604 -6.306 1.00 1.00 H new ATOM 0 HG1 THR A 8 -6.006 19.104 -5.193 1.00 1.00 H new ATOM 0 HG21 THR A 8 -7.082 17.691 -6.621 1.00 1.00 H new ATOM 0 HG22 THR A 8 -6.431 16.049 -6.840 1.00 1.00 H new ATOM 0 HG23 THR A 8 -7.252 16.486 -5.323 1.00 1.00 H new ATOM 126 N SER A 9 -5.961 14.536 -3.681 1.00 1.00 N ATOM 127 CA SER A 9 -6.826 13.997 -2.645 1.00 1.00 C ATOM 128 C SER A 9 -6.496 12.544 -2.414 1.00 1.00 C ATOM 129 O SER A 9 -6.091 11.871 -3.361 1.00 1.00 O ATOM 130 CB SER A 9 -8.323 14.035 -3.069 1.00 1.00 C ATOM 131 OG SER A 9 -9.217 13.741 -1.988 1.00 1.00 O ATOM 0 H SER A 9 -5.914 13.947 -4.512 1.00 1.00 H new ATOM 0 HA SER A 9 -6.668 14.605 -1.754 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.557 15.022 -3.469 1.00 1.00 H new ATOM 0 HB3 SER A 9 -8.486 13.318 -3.874 1.00 1.00 H new ATOM 0 HG SER A 9 -10.142 13.780 -2.309 1.00 1.00 H new ATOM 137 N PRO A 10 -6.685 11.941 -1.246 1.00 1.00 N ATOM 138 CA PRO A 10 -6.678 10.485 -1.130 1.00 1.00 C ATOM 139 C PRO A 10 -7.837 9.851 -1.876 1.00 1.00 C ATOM 140 O PRO A 10 -7.752 8.697 -2.284 1.00 1.00 O ATOM 141 CB PRO A 10 -6.815 10.255 0.373 1.00 1.00 C ATOM 142 CG PRO A 10 -7.488 11.517 0.917 1.00 1.00 C ATOM 143 CD PRO A 10 -6.896 12.611 0.033 1.00 1.00 C ATOM 0 HA PRO A 10 -5.782 10.038 -1.561 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -7.414 9.369 0.582 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -5.841 10.098 0.837 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -8.573 11.468 0.831 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -7.259 11.678 1.970 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -7.575 13.458 -0.065 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -5.962 12.996 0.443 1.00 1.00 H new ATOM 151 N LYS A 11 -8.947 10.586 -2.080 1.00 1.00 N ATOM 152 CA LYS A 11 -10.170 10.028 -2.652 1.00 1.00 C ATOM 153 C LYS A 11 -9.972 9.423 -4.029 1.00 1.00 C ATOM 154 O LYS A 11 -10.439 8.327 -4.341 1.00 1.00 O ATOM 155 CB LYS A 11 -11.315 11.073 -2.707 1.00 1.00 C ATOM 156 CG LYS A 11 -11.885 11.464 -1.331 1.00 1.00 C ATOM 157 CD LYS A 11 -12.986 12.533 -1.468 1.00 1.00 C ATOM 158 CE LYS A 11 -13.663 12.965 -0.161 1.00 1.00 C ATOM 159 NZ LYS A 11 -14.510 11.878 0.372 1.00 1.00 N ATOM 0 H LYS A 11 -9.013 11.578 -1.851 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.452 9.222 -1.975 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -10.947 11.971 -3.203 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -12.123 10.677 -3.322 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -12.291 10.581 -0.838 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -11.084 11.843 -0.697 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -12.553 13.415 -1.940 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -13.752 12.154 -2.144 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -12.906 13.237 0.574 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -14.270 13.853 -0.336 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -14.959 12.190 1.257 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -15.245 11.638 -0.324 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -13.923 11.040 0.559 1.00 1.00 H new ATOM 173 N GLN A 12 -9.184 10.114 -4.859 1.00 1.00 N ATOM 174 CA GLN A 12 -8.895 9.731 -6.226 1.00 1.00 C ATOM 175 C GLN A 12 -8.026 8.491 -6.335 1.00 1.00 C ATOM 176 O GLN A 12 -7.926 7.851 -7.378 1.00 1.00 O ATOM 177 CB GLN A 12 -8.273 10.927 -6.982 1.00 1.00 C ATOM 178 CG GLN A 12 -6.780 11.177 -6.701 1.00 1.00 C ATOM 179 CD GLN A 12 -6.434 12.577 -7.176 1.00 1.00 C ATOM 180 OE1 GLN A 12 -6.405 13.508 -6.370 1.00 1.00 O ATOM 181 NE2 GLN A 12 -6.163 12.750 -8.485 1.00 1.00 N ATOM 0 H GLN A 12 -8.721 10.979 -4.581 1.00 1.00 H new ATOM 0 HA GLN A 12 -9.842 9.461 -6.693 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -8.403 10.766 -8.052 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -8.830 11.828 -6.725 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -6.572 11.075 -5.636 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -6.167 10.438 -7.218 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -6.197 11.954 -9.122 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -5.924 13.677 -8.838 1.00 1.00 H new ATOM 190 N CYS A 13 -7.406 8.080 -5.219 1.00 1.00 N ATOM 191 CA CYS A 13 -6.596 6.919 -5.151 1.00 1.00 C ATOM 192 C CYS A 13 -7.401 5.696 -4.766 1.00 1.00 C ATOM 193 O CYS A 13 -6.891 4.578 -4.790 1.00 1.00 O ATOM 194 CB CYS A 13 -5.604 7.169 -4.019 1.00 1.00 C ATOM 195 SG CYS A 13 -4.713 8.740 -4.119 1.00 1.00 S ATOM 0 H CYS A 13 -7.474 8.579 -4.332 1.00 1.00 H new ATOM 0 HA CYS A 13 -6.132 6.740 -6.121 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -6.140 7.132 -3.071 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -4.878 6.356 -4.006 1.00 1.00 H new ATOM 200 N LEU A 14 -8.685 5.868 -4.378 1.00 1.00 N ATOM 201 CA LEU A 14 -9.488 4.777 -3.860 1.00 1.00 C ATOM 202 C LEU A 14 -9.778 3.694 -4.901 1.00 1.00 C ATOM 203 O LEU A 14 -9.587 2.526 -4.555 1.00 1.00 O ATOM 204 CB LEU A 14 -10.731 5.336 -3.108 1.00 1.00 C ATOM 205 CG LEU A 14 -11.467 4.399 -2.114 1.00 1.00 C ATOM 206 CD1 LEU A 14 -12.361 3.358 -2.802 1.00 1.00 C ATOM 207 CD2 LEU A 14 -10.511 3.752 -1.096 1.00 1.00 C ATOM 0 H LEU A 14 -9.174 6.762 -4.421 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.905 4.235 -3.115 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -10.417 6.224 -2.559 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -11.454 5.663 -3.856 1.00 1.00 H new ATOM 0 HG LEU A 14 -12.140 5.048 -1.553 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -12.844 2.738 -2.047 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -13.121 3.866 -3.395 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -11.753 2.730 -3.453 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -11.077 3.106 -0.425 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -9.764 3.160 -1.624 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -10.014 4.531 -0.517 1.00 1.00 H new ATOM 219 N PRO A 15 -10.149 3.945 -6.163 1.00 1.00 N ATOM 220 CA PRO A 15 -10.225 2.896 -7.182 1.00 1.00 C ATOM 221 C PRO A 15 -8.919 2.137 -7.454 1.00 1.00 C ATOM 222 O PRO A 15 -9.037 0.914 -7.464 1.00 1.00 O ATOM 223 CB PRO A 15 -10.809 3.599 -8.422 1.00 1.00 C ATOM 224 CG PRO A 15 -11.570 4.800 -7.844 1.00 1.00 C ATOM 225 CD PRO A 15 -10.713 5.210 -6.647 1.00 1.00 C ATOM 0 HA PRO A 15 -10.857 2.078 -6.836 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.023 3.917 -9.108 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.472 2.938 -8.981 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -11.660 5.608 -8.571 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -12.581 4.529 -7.542 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.930 5.910 -6.938 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -11.310 5.701 -5.878 1.00 1.00 H new ATOM 233 N PRO A 16 -7.695 2.656 -7.645 1.00 1.00 N ATOM 234 CA PRO A 16 -6.509 1.811 -7.789 1.00 1.00 C ATOM 235 C PRO A 16 -6.149 1.089 -6.513 1.00 1.00 C ATOM 236 O PRO A 16 -5.695 -0.043 -6.536 1.00 1.00 O ATOM 237 CB PRO A 16 -5.384 2.770 -8.210 1.00 1.00 C ATOM 238 CG PRO A 16 -5.914 4.183 -7.949 1.00 1.00 C ATOM 239 CD PRO A 16 -7.429 4.034 -8.055 1.00 1.00 C ATOM 0 HA PRO A 16 -6.684 1.022 -8.520 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.476 2.582 -7.637 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.131 2.636 -9.262 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.616 4.546 -6.965 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.531 4.895 -8.680 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.943 4.746 -7.409 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.775 4.219 -9.072 1.00 1.00 H new ATOM 247 N CYS A 17 -6.359 1.714 -5.356 1.00 1.00 N ATOM 248 CA CYS A 17 -6.211 1.065 -4.077 1.00 1.00 C ATOM 249 C CYS A 17 -7.116 -0.127 -3.934 1.00 1.00 C ATOM 250 O CYS A 17 -6.746 -1.158 -3.387 1.00 1.00 O ATOM 251 CB CYS A 17 -6.408 2.013 -2.875 1.00 1.00 C ATOM 252 SG CYS A 17 -4.901 2.970 -2.577 1.00 1.00 S ATOM 0 H CYS A 17 -6.639 2.693 -5.291 1.00 1.00 H new ATOM 0 HA CYS A 17 -5.175 0.727 -4.061 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -7.243 2.687 -3.067 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -6.662 1.436 -1.986 1.00 1.00 H new ATOM 257 N LYS A 18 -8.323 -0.043 -4.499 1.00 1.00 N ATOM 258 CA LYS A 18 -9.230 -1.168 -4.578 1.00 1.00 C ATOM 259 C LYS A 18 -8.853 -2.284 -5.527 1.00 1.00 C ATOM 260 O LYS A 18 -9.335 -3.404 -5.405 1.00 1.00 O ATOM 261 CB LYS A 18 -10.679 -0.679 -4.865 1.00 1.00 C ATOM 262 CG LYS A 18 -11.744 -1.338 -3.978 1.00 1.00 C ATOM 263 CD LYS A 18 -12.086 -0.549 -2.695 1.00 1.00 C ATOM 264 CE LYS A 18 -10.879 -0.058 -1.882 1.00 1.00 C ATOM 265 NZ LYS A 18 -11.274 0.228 -0.494 1.00 1.00 N ATOM 0 H LYS A 18 -8.691 0.814 -4.913 1.00 1.00 H new ATOM 0 HA LYS A 18 -9.158 -1.628 -3.593 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.722 0.401 -4.726 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.918 -0.875 -5.910 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -12.655 -1.469 -4.562 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -11.399 -2.333 -3.697 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -12.692 0.314 -2.970 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.702 -1.180 -2.054 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -10.093 -0.813 -1.894 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -10.465 0.840 -2.341 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -10.423 0.327 0.096 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.821 1.112 -0.464 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -11.857 -0.553 -0.131 1.00 1.00 H new ATOM 279 N ALA A 19 -7.981 -1.980 -6.491 1.00 1.00 N ATOM 280 CA ALA A 19 -7.584 -2.854 -7.567 1.00 1.00 C ATOM 281 C ALA A 19 -6.704 -3.975 -7.084 1.00 1.00 C ATOM 282 O ALA A 19 -7.020 -5.159 -7.062 1.00 1.00 O ATOM 283 CB ALA A 19 -6.795 -2.019 -8.598 1.00 1.00 C ATOM 0 H ALA A 19 -7.518 -1.072 -6.533 1.00 1.00 H new ATOM 0 HA ALA A 19 -8.481 -3.293 -8.003 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -6.483 -2.660 -9.423 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -7.429 -1.219 -8.980 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -5.915 -1.588 -8.120 1.00 1.00 H new ATOM 289 N GLN A 20 -5.506 -3.527 -6.718 1.00 1.00 N ATOM 290 CA GLN A 20 -4.352 -4.299 -6.441 1.00 1.00 C ATOM 291 C GLN A 20 -4.265 -4.596 -4.968 1.00 1.00 C ATOM 292 O GLN A 20 -3.834 -5.665 -4.542 1.00 1.00 O ATOM 293 CB GLN A 20 -3.105 -3.516 -6.915 1.00 1.00 C ATOM 294 CG GLN A 20 -1.737 -4.161 -6.583 1.00 1.00 C ATOM 295 CD GLN A 20 -1.520 -5.511 -7.267 1.00 1.00 C ATOM 296 OE1 GLN A 20 -0.903 -5.589 -8.329 1.00 1.00 O ATOM 297 NE2 GLN A 20 -2.009 -6.605 -6.647 1.00 1.00 N ATOM 0 H GLN A 20 -5.329 -2.529 -6.605 1.00 1.00 H new ATOM 0 HA GLN A 20 -4.406 -5.250 -6.971 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -3.171 -3.385 -7.995 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -3.134 -2.521 -6.471 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -0.940 -3.479 -6.881 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -1.658 -4.292 -5.504 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -2.516 -6.509 -5.767 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -1.871 -7.528 -7.058 1.00 1.00 H new ATOM 306 N PHE A 21 -4.638 -3.600 -4.153 1.00 1.00 N ATOM 307 CA PHE A 21 -4.386 -3.613 -2.743 1.00 1.00 C ATOM 308 C PHE A 21 -5.596 -4.042 -1.918 1.00 1.00 C ATOM 309 O PHE A 21 -5.461 -4.358 -0.739 1.00 1.00 O ATOM 310 CB PHE A 21 -3.861 -2.208 -2.382 1.00 1.00 C ATOM 311 CG PHE A 21 -2.493 -1.997 -2.987 1.00 1.00 C ATOM 312 CD1 PHE A 21 -1.417 -2.826 -2.627 1.00 1.00 C ATOM 313 CD2 PHE A 21 -2.301 -1.034 -3.992 1.00 1.00 C ATOM 314 CE1 PHE A 21 -0.186 -2.727 -3.289 1.00 1.00 C ATOM 315 CE2 PHE A 21 -1.066 -0.919 -4.645 1.00 1.00 C ATOM 316 CZ PHE A 21 -0.016 -1.776 -4.302 1.00 1.00 C ATOM 0 H PHE A 21 -5.126 -2.765 -4.476 1.00 1.00 H new ATOM 0 HA PHE A 21 -3.642 -4.369 -2.495 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.551 -1.448 -2.748 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.810 -2.097 -1.299 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -1.540 -3.547 -1.832 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.113 -0.376 -4.264 1.00 1.00 H new ATOM 0 HE1 PHE A 21 0.629 -3.382 -3.019 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.926 -0.171 -5.411 1.00 1.00 H new ATOM 0 HZ PHE A 21 0.929 -1.704 -4.820 1.00 1.00 H new ATOM 326 N GLY A 22 -6.801 -4.125 -2.522 1.00 1.00 N ATOM 327 CA GLY A 22 -7.910 -4.903 -2.004 1.00 1.00 C ATOM 328 C GLY A 22 -9.100 -4.103 -1.560 1.00 1.00 C ATOM 329 O GLY A 22 -9.105 -2.879 -1.511 1.00 1.00 O ATOM 0 H GLY A 22 -7.018 -3.641 -3.394 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -8.231 -5.605 -2.773 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.555 -5.495 -1.160 1.00 1.00 H new ATOM 333 N ILE A 23 -10.198 -4.784 -1.188 1.00 1.00 N ATOM 334 CA ILE A 23 -11.500 -4.186 -0.992 1.00 1.00 C ATOM 335 C ILE A 23 -11.561 -3.277 0.218 1.00 1.00 C ATOM 336 O ILE A 23 -12.202 -2.225 0.232 1.00 1.00 O ATOM 337 CB ILE A 23 -12.556 -5.291 -0.969 1.00 1.00 C ATOM 338 CG1 ILE A 23 -13.971 -4.684 -0.928 1.00 1.00 C ATOM 339 CG2 ILE A 23 -12.316 -6.297 0.175 1.00 1.00 C ATOM 340 CD1 ILE A 23 -15.091 -5.700 -1.176 1.00 1.00 C ATOM 0 H ILE A 23 -10.188 -5.789 -1.015 1.00 1.00 H new ATOM 0 HA ILE A 23 -11.709 -3.523 -1.831 1.00 1.00 H new ATOM 0 HB ILE A 23 -12.467 -5.861 -1.894 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -14.127 -4.217 0.044 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -14.038 -3.894 -1.676 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -13.090 -7.064 0.153 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -11.339 -6.763 0.050 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -12.349 -5.775 1.131 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -16.056 -5.196 -1.131 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -14.962 -6.150 -2.160 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -15.052 -6.478 -0.413 1.00 1.00 H new ATOM 352 N ARG A 24 -10.806 -3.625 1.266 1.00 1.00 N ATOM 353 CA ARG A 24 -10.751 -2.884 2.511 1.00 1.00 C ATOM 354 C ARG A 24 -9.711 -1.763 2.466 1.00 1.00 C ATOM 355 O ARG A 24 -9.710 -0.854 3.294 1.00 1.00 O ATOM 356 CB ARG A 24 -10.482 -3.890 3.655 1.00 1.00 C ATOM 357 CG ARG A 24 -10.434 -3.284 5.075 1.00 1.00 C ATOM 358 CD ARG A 24 -10.351 -4.309 6.213 1.00 1.00 C ATOM 359 NE ARG A 24 -9.169 -5.162 5.917 1.00 1.00 N ATOM 360 CZ ARG A 24 -8.647 -6.043 6.772 1.00 1.00 C ATOM 361 NH1 ARG A 24 -8.822 -5.956 8.079 1.00 1.00 N ATOM 362 NH2 ARG A 24 -7.724 -6.882 6.328 1.00 1.00 N ATOM 0 H ARG A 24 -10.206 -4.450 1.262 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.704 -2.384 2.685 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.257 -4.656 3.632 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -9.533 -4.390 3.460 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -9.573 -2.619 5.141 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -11.323 -2.670 5.222 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -10.241 -3.812 7.177 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -11.260 -4.908 6.265 1.00 1.00 H new ATOM 0 HE ARG A 24 -8.729 -5.067 5.002 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -9.375 -5.193 8.470 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -8.405 -6.652 8.697 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -7.428 -6.845 5.353 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -7.309 -7.565 6.961 1.00 1.00 H new ATOM 376 N ALA A 25 -8.829 -1.763 1.446 1.00 1.00 N ATOM 377 CA ALA A 25 -7.695 -0.864 1.348 1.00 1.00 C ATOM 378 C ALA A 25 -8.007 0.628 1.257 1.00 1.00 C ATOM 379 O ALA A 25 -9.103 1.051 0.872 1.00 1.00 O ATOM 380 CB ALA A 25 -6.836 -1.277 0.140 1.00 1.00 C ATOM 0 H ALA A 25 -8.900 -2.407 0.658 1.00 1.00 H new ATOM 0 HA ALA A 25 -7.172 -0.973 2.298 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.980 -0.608 0.056 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -6.485 -2.300 0.276 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -7.434 -1.217 -0.769 1.00 1.00 H new ATOM 386 N GLY A 26 -7.024 1.478 1.617 1.00 1.00 N ATOM 387 CA GLY A 26 -7.196 2.916 1.780 1.00 1.00 C ATOM 388 C GLY A 26 -6.034 3.665 1.219 1.00 1.00 C ATOM 389 O GLY A 26 -5.128 3.080 0.646 1.00 1.00 O ATOM 0 H GLY A 26 -6.071 1.166 1.804 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -8.112 3.234 1.282 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -7.309 3.154 2.838 1.00 1.00 H new ATOM 393 N ALA A 27 -6.003 4.994 1.360 1.00 1.00 N ATOM 394 CA ALA A 27 -5.020 5.806 0.706 1.00 1.00 C ATOM 395 C ALA A 27 -4.770 7.084 1.472 1.00 1.00 C ATOM 396 O ALA A 27 -5.647 7.629 2.141 1.00 1.00 O ATOM 397 CB ALA A 27 -5.516 6.166 -0.692 1.00 1.00 C ATOM 0 H ALA A 27 -6.664 5.518 1.933 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.090 5.240 0.654 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -4.772 6.784 -1.194 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -5.678 5.254 -1.267 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -6.453 6.717 -0.615 1.00 1.00 H new ATOM 403 N LYS A 28 -3.535 7.586 1.383 1.00 1.00 N ATOM 404 CA LYS A 28 -3.128 8.910 1.800 1.00 1.00 C ATOM 405 C LYS A 28 -2.528 9.611 0.623 1.00 1.00 C ATOM 406 O LYS A 28 -1.716 9.048 -0.090 1.00 1.00 O ATOM 407 CB LYS A 28 -2.051 8.864 2.928 1.00 1.00 C ATOM 408 CG LYS A 28 -2.518 9.378 4.299 1.00 1.00 C ATOM 409 CD LYS A 28 -3.973 8.993 4.598 1.00 1.00 C ATOM 410 CE LYS A 28 -4.356 9.016 6.078 1.00 1.00 C ATOM 411 NZ LYS A 28 -3.776 7.845 6.772 1.00 1.00 N ATOM 0 H LYS A 28 -2.761 7.045 0.997 1.00 1.00 H new ATOM 0 HA LYS A 28 -4.008 9.427 2.183 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -1.709 7.835 3.041 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -1.190 9.453 2.611 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -1.870 8.974 5.077 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -2.417 10.463 4.332 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -4.631 9.673 4.057 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -4.156 7.993 4.206 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -3.998 9.936 6.540 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -5.441 9.009 6.181 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -3.553 8.100 7.755 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -4.461 7.062 6.763 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -2.906 7.549 6.286 1.00 1.00 H new ATOM 425 N CYS A 29 -2.875 10.882 0.412 1.00 1.00 N ATOM 426 CA CYS A 29 -2.131 11.683 -0.544 1.00 1.00 C ATOM 427 C CYS A 29 -0.972 12.383 0.135 1.00 1.00 C ATOM 428 O CYS A 29 -1.138 13.009 1.176 1.00 1.00 O ATOM 429 CB CYS A 29 -2.990 12.721 -1.302 1.00 1.00 C ATOM 430 SG CYS A 29 -2.081 13.479 -2.690 1.00 1.00 S ATOM 0 H CYS A 29 -3.645 11.362 0.878 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.764 10.978 -1.290 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -3.892 12.239 -1.680 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.311 13.500 -0.611 1.00 1.00 H new ATOM 435 N MET A 30 0.236 12.282 -0.422 1.00 1.00 N ATOM 436 CA MET A 30 1.366 13.030 0.065 1.00 1.00 C ATOM 437 C MET A 30 2.367 13.205 -1.038 1.00 1.00 C ATOM 438 O MET A 30 2.646 12.284 -1.808 1.00 1.00 O ATOM 439 CB MET A 30 2.050 12.286 1.225 1.00 1.00 C ATOM 440 CG MET A 30 3.183 13.032 1.950 1.00 1.00 C ATOM 441 SD MET A 30 4.044 11.961 3.137 1.00 1.00 S ATOM 442 CE MET A 30 5.181 13.255 3.709 1.00 1.00 C ATOM 0 H MET A 30 0.444 11.679 -1.218 1.00 1.00 H new ATOM 0 HA MET A 30 1.008 13.999 0.414 1.00 1.00 H new ATOM 0 HB2 MET A 30 1.288 12.027 1.960 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.452 11.349 0.839 1.00 1.00 H new ATOM 0 HG2 MET A 30 3.896 13.410 1.218 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.773 13.897 2.472 1.00 1.00 H new ATOM 0 HE1 MET A 30 5.844 12.846 4.471 1.00 1.00 H new ATOM 0 HE2 MET A 30 5.773 13.617 2.868 1.00 1.00 H new ATOM 0 HE3 MET A 30 4.609 14.081 4.132 1.00 1.00 H new ATOM 452 N ASN A 31 2.927 14.419 -1.152 1.00 1.00 N ATOM 453 CA ASN A 31 3.941 14.813 -2.124 1.00 1.00 C ATOM 454 C ASN A 31 3.426 14.644 -3.550 1.00 1.00 C ATOM 455 O ASN A 31 4.158 14.345 -4.491 1.00 1.00 O ATOM 456 CB ASN A 31 5.267 14.047 -1.858 1.00 1.00 C ATOM 457 CG ASN A 31 6.521 14.829 -2.245 1.00 1.00 C ATOM 458 OD1 ASN A 31 7.347 15.106 -1.380 1.00 1.00 O ATOM 459 ND2 ASN A 31 6.685 15.183 -3.534 1.00 1.00 N ATOM 0 H ASN A 31 2.667 15.187 -0.534 1.00 1.00 H new ATOM 0 HA ASN A 31 4.159 15.874 -2.006 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.322 13.792 -0.800 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.250 13.108 -2.412 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.517 15.699 -3.819 1.00 1.00 H new ATOM 0 HD22 ASN A 31 5.977 14.935 -4.225 1.00 1.00 H new ATOM 466 N GLY A 32 2.097 14.782 -3.690 1.00 1.00 N ATOM 467 CA GLY A 32 1.367 14.582 -4.936 1.00 1.00 C ATOM 468 C GLY A 32 1.290 13.165 -5.454 1.00 1.00 C ATOM 469 O GLY A 32 0.869 12.956 -6.587 1.00 1.00 O ATOM 0 H GLY A 32 1.491 15.043 -2.912 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.350 14.950 -4.798 1.00 1.00 H new ATOM 0 HA3 GLY A 32 1.829 15.201 -5.705 1.00 1.00 H new ATOM 473 N LYS A 33 1.680 12.123 -4.681 1.00 1.00 N ATOM 474 CA LYS A 33 1.628 10.760 -5.191 1.00 1.00 C ATOM 475 C LYS A 33 1.235 9.825 -4.069 1.00 1.00 C ATOM 476 O LYS A 33 1.808 9.852 -2.982 1.00 1.00 O ATOM 477 CB LYS A 33 2.988 10.262 -5.751 1.00 1.00 C ATOM 478 CG LYS A 33 3.527 11.055 -6.954 1.00 1.00 C ATOM 479 CD LYS A 33 4.825 10.436 -7.496 1.00 1.00 C ATOM 480 CE LYS A 33 5.359 11.122 -8.759 1.00 1.00 C ATOM 481 NZ LYS A 33 6.464 10.328 -9.328 1.00 1.00 N ATOM 0 H LYS A 33 2.025 12.211 -3.725 1.00 1.00 H new ATOM 0 HA LYS A 33 0.903 10.763 -6.005 1.00 1.00 H new ATOM 0 HB2 LYS A 33 3.728 10.297 -4.951 1.00 1.00 H new ATOM 0 HB3 LYS A 33 2.883 9.217 -6.042 1.00 1.00 H new ATOM 0 HG2 LYS A 33 2.775 11.078 -7.743 1.00 1.00 H new ATOM 0 HG3 LYS A 33 3.710 12.088 -6.658 1.00 1.00 H new ATOM 0 HD2 LYS A 33 5.589 10.480 -6.720 1.00 1.00 H new ATOM 0 HD3 LYS A 33 4.651 9.382 -7.713 1.00 1.00 H new ATOM 0 HE2 LYS A 33 4.560 11.228 -9.492 1.00 1.00 H new ATOM 0 HE3 LYS A 33 5.707 12.127 -8.519 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.479 10.444 -10.361 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 7.367 10.655 -8.930 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 6.326 9.324 -9.094 1.00 1.00 H new ATOM 495 N CYS A 34 0.205 9.003 -4.280 1.00 1.00 N ATOM 496 CA CYS A 34 -0.513 8.341 -3.229 1.00 1.00 C ATOM 497 C CYS A 34 0.156 7.217 -2.463 1.00 1.00 C ATOM 498 O CYS A 34 1.059 6.520 -2.921 1.00 1.00 O ATOM 499 CB CYS A 34 -1.880 7.922 -3.775 1.00 1.00 C ATOM 500 SG CYS A 34 -3.269 8.452 -2.740 1.00 1.00 S ATOM 0 H CYS A 34 -0.148 8.785 -5.212 1.00 1.00 H new ATOM 0 HA CYS A 34 -0.579 9.090 -2.440 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -2.005 8.336 -4.775 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -1.905 6.837 -3.874 1.00 1.00 H new ATOM 505 N LYS A 35 -0.288 7.032 -1.220 1.00 1.00 N ATOM 506 CA LYS A 35 0.282 6.230 -0.177 1.00 1.00 C ATOM 507 C LYS A 35 -0.812 5.289 0.201 1.00 1.00 C ATOM 508 O LYS A 35 -1.561 5.484 1.155 1.00 1.00 O ATOM 509 CB LYS A 35 0.780 7.042 1.049 1.00 1.00 C ATOM 510 CG LYS A 35 2.232 7.561 0.976 1.00 1.00 C ATOM 511 CD LYS A 35 2.498 8.520 -0.183 1.00 1.00 C ATOM 512 CE LYS A 35 3.927 9.065 -0.259 1.00 1.00 C ATOM 513 NZ LYS A 35 4.044 9.915 -1.457 1.00 1.00 N ATOM 0 H LYS A 35 -1.141 7.493 -0.904 1.00 1.00 H new ATOM 0 HA LYS A 35 1.183 5.728 -0.528 1.00 1.00 H new ATOM 0 HB2 LYS A 35 0.117 7.896 1.187 1.00 1.00 H new ATOM 0 HB3 LYS A 35 0.683 6.417 1.937 1.00 1.00 H new ATOM 0 HG2 LYS A 35 2.473 8.065 1.912 1.00 1.00 H new ATOM 0 HG3 LYS A 35 2.906 6.709 0.890 1.00 1.00 H new ATOM 0 HD2 LYS A 35 2.271 8.008 -1.118 1.00 1.00 H new ATOM 0 HD3 LYS A 35 1.809 9.361 -0.104 1.00 1.00 H new ATOM 0 HE2 LYS A 35 4.160 9.640 0.637 1.00 1.00 H new ATOM 0 HE3 LYS A 35 4.643 8.244 -0.306 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 5.024 9.892 -1.805 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 3.405 9.561 -2.198 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 3.786 10.893 -1.215 1.00 1.00 H new ATOM 527 N CYS A 36 -0.967 4.265 -0.623 1.00 1.00 N ATOM 528 CA CYS A 36 -1.956 3.221 -0.484 1.00 1.00 C ATOM 529 C CYS A 36 -1.702 2.274 0.682 1.00 1.00 C ATOM 530 O CYS A 36 -0.590 1.781 0.887 1.00 1.00 O ATOM 531 CB CYS A 36 -2.063 2.425 -1.790 1.00 1.00 C ATOM 532 SG CYS A 36 -3.626 1.524 -1.955 1.00 1.00 S ATOM 0 H CYS A 36 -0.376 4.138 -1.444 1.00 1.00 H new ATOM 0 HA CYS A 36 -2.897 3.725 -0.264 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -1.954 3.107 -2.633 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -1.236 1.717 -1.844 1.00 1.00 H new ATOM 537 N TYR A 37 -2.741 1.991 1.481 1.00 1.00 N ATOM 538 CA TYR A 37 -2.717 1.104 2.607 1.00 1.00 C ATOM 539 C TYR A 37 -3.442 -0.152 2.190 1.00 1.00 C ATOM 540 O TYR A 37 -4.673 -0.105 2.153 1.00 1.00 O ATOM 541 CB TYR A 37 -3.542 1.691 3.783 1.00 1.00 C ATOM 542 CG TYR A 37 -2.908 2.907 4.401 1.00 1.00 C ATOM 543 CD1 TYR A 37 -3.151 4.180 3.868 1.00 1.00 C ATOM 544 CD2 TYR A 37 -2.112 2.792 5.554 1.00 1.00 C ATOM 545 CE1 TYR A 37 -2.624 5.321 4.482 1.00 1.00 C ATOM 546 CE2 TYR A 37 -1.578 3.936 6.170 1.00 1.00 C ATOM 547 CZ TYR A 37 -1.846 5.204 5.636 1.00 1.00 C ATOM 548 OH TYR A 37 -1.348 6.363 6.267 1.00 1.00 O ATOM 0 H TYR A 37 -3.660 2.407 1.334 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.684 0.939 2.912 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.539 1.950 3.426 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.667 0.925 4.549 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -3.750 4.281 2.975 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -1.909 1.816 5.970 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -2.820 6.297 4.062 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -0.963 3.839 7.052 1.00 1.00 H new ATOM 0 HH TYR A 37 -0.827 6.107 7.057 1.00 1.00 H new ATOM 558 N PRO A 38 -2.820 -1.279 1.880 1.00 1.00 N ATOM 559 CA PRO A 38 -3.496 -2.568 1.952 1.00 1.00 C ATOM 560 C PRO A 38 -3.787 -2.920 3.404 1.00 1.00 C ATOM 561 O PRO A 38 -2.937 -3.476 4.093 1.00 1.00 O ATOM 562 CB PRO A 38 -2.501 -3.531 1.284 1.00 1.00 C ATOM 563 CG PRO A 38 -1.123 -2.917 1.562 1.00 1.00 C ATOM 564 CD PRO A 38 -1.394 -1.411 1.590 1.00 1.00 C ATOM 0 HA PRO A 38 -4.466 -2.596 1.456 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -2.579 -4.535 1.702 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -2.689 -3.616 0.214 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -0.713 -3.267 2.509 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -0.404 -3.180 0.786 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -0.791 -0.917 2.352 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -1.143 -0.949 0.635 1.00 1.00 H new