USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 447 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 21 THR OG1 : rot 180:sc= -0.0253 USER MOD Set 1.2: A 22 ASN : amide:sc= -1.96 K(o=-2,f=-3!) USER MOD Set 2.1: A 6 GLN : amide:sc= -3.7 X(o=-4.4,f=-4.7!) USER MOD Set 2.2: A 13 THR OG1 : rot -130:sc= -0.713 USER MOD Single : A 1 LEU N :NH3+ 179:sc= 1.19 (180deg=1.11) USER MOD Single : A 4 HIS : no HE2:sc= -0.633 K(o=-0.63,f=-9.1!) USER MOD Single : A 5 ASN : amide:sc= -6.48! C(o=-6.5!,f=-7.2!) USER MOD Single : A 7 GLN : amide:sc= -0.0144 X(o=-0.014,f=-0.097) USER MOD Single : A 8 SER OG : rot 180:sc= -0.0308 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0.316 K(o=0.32,f=-3.4!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -146:sc= -0.708 (180deg=-1.77!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0487 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0677 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.784 USER MOD Single : A 25 LYS NZ :NH3+ -122:sc= 0.272 (180deg=-0.386) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 HIS :FLIP no HD1:sc= -2.98! F(o=-3.5,f=-3!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.0646 X(o=-0.065,f=-0.35) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.9 F(o=-2.7,f=-0.9) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -3.62 K(o=-3.6,f=-12!) USER MOD Single : A 61 ASN : amide:sc= -2.32 K(o=-2.3,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.868 14.311 -0.497 1.00 0.00 N ATOM 2 CA LEU A 1 3.351 13.422 -1.571 1.00 0.00 C ATOM 3 C LEU A 1 2.012 12.804 -1.179 1.00 0.00 C ATOM 4 O LEU A 1 1.897 12.159 -0.137 1.00 0.00 O ATOM 5 CB LEU A 1 4.384 12.325 -1.832 1.00 0.00 C ATOM 6 CG LEU A 1 4.270 11.641 -3.195 1.00 0.00 C ATOM 7 CD1 LEU A 1 5.458 10.723 -3.433 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.964 10.865 -3.293 1.00 0.00 C ATOM 0 H1 LEU A 1 4.787 14.704 -0.784 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.195 15.087 -0.335 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.984 13.765 0.380 1.00 0.00 H new ATOM 0 HA LEU A 1 3.188 14.009 -2.475 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.381 12.756 -1.741 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.292 11.568 -1.053 1.00 0.00 H new ATOM 0 HG LEU A 1 4.272 12.409 -3.968 1.00 0.00 H new ATOM 0 HD11 LEU A 1 5.359 10.245 -4.408 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.379 11.305 -3.406 1.00 0.00 H new ATOM 0 HD13 LEU A 1 5.489 9.959 -2.656 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.899 10.384 -4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.933 10.106 -2.512 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.124 11.549 -3.168 1.00 0.00 H new ATOM 22 N GLU A 2 1.003 13.008 -2.019 1.00 0.00 N ATOM 23 CA GLU A 2 -0.328 12.472 -1.761 1.00 0.00 C ATOM 24 C GLU A 2 -0.416 11.006 -2.172 1.00 0.00 C ATOM 25 O GLU A 2 -0.716 10.691 -3.323 1.00 0.00 O ATOM 26 CB GLU A 2 -1.383 13.287 -2.510 1.00 0.00 C ATOM 27 CG GLU A 2 -1.847 14.522 -1.754 1.00 0.00 C ATOM 28 CD GLU A 2 -2.658 15.465 -2.622 1.00 0.00 C ATOM 29 OE1 GLU A 2 -2.059 16.139 -3.486 1.00 0.00 O ATOM 30 OE2 GLU A 2 -3.892 15.529 -2.437 1.00 0.00 O ATOM 0 H GLU A 2 1.082 13.541 -2.885 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.517 12.541 -0.690 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.977 13.593 -3.474 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -2.244 12.651 -2.714 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.447 14.215 -0.897 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.979 15.051 -1.362 1.00 0.00 H new ATOM 37 N CYS A 3 -0.152 10.114 -1.223 1.00 0.00 N ATOM 38 CA CYS A 3 -0.199 8.685 -1.483 1.00 0.00 C ATOM 39 C CYS A 3 -1.535 8.096 -1.040 1.00 0.00 C ATOM 40 O CYS A 3 -2.428 8.820 -0.600 1.00 0.00 O ATOM 41 CB CYS A 3 0.949 7.987 -0.757 1.00 0.00 C ATOM 42 SG CYS A 3 2.543 8.080 -1.632 1.00 0.00 S ATOM 0 H CYS A 3 0.097 10.359 -0.265 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.095 8.526 -2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.063 8.430 0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.688 6.939 -0.609 1.00 0.00 H new ATOM 47 N HIS A 4 -1.666 6.778 -1.160 1.00 0.00 N ATOM 48 CA HIS A 4 -2.894 6.095 -0.774 1.00 0.00 C ATOM 49 C HIS A 4 -2.641 5.117 0.370 1.00 0.00 C ATOM 50 O HIS A 4 -1.515 4.664 0.575 1.00 0.00 O ATOM 51 CB HIS A 4 -3.487 5.357 -1.975 1.00 0.00 C ATOM 52 CG HIS A 4 -3.736 6.247 -3.153 1.00 0.00 C ATOM 53 ND1 HIS A 4 -4.707 7.227 -3.164 1.00 0.00 N ATOM 54 CD2 HIS A 4 -3.132 6.307 -4.365 1.00 0.00 C ATOM 55 CE1 HIS A 4 -4.690 7.849 -4.328 1.00 0.00 C ATOM 56 NE2 HIS A 4 -3.743 7.311 -5.075 1.00 0.00 N ATOM 0 H HIS A 4 -0.937 6.163 -1.521 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.605 6.845 -0.429 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.810 4.556 -2.271 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.425 4.888 -1.678 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.340 7.438 -2.392 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.321 5.682 -4.708 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.340 8.660 -4.620 1.00 0.00 H new ATOM 65 N ASN A 5 -3.697 4.797 1.113 1.00 0.00 N ATOM 66 CA ASN A 5 -3.592 3.875 2.238 1.00 0.00 C ATOM 67 C ASN A 5 -4.963 3.328 2.624 1.00 0.00 C ATOM 68 O ASN A 5 -5.369 3.398 3.784 1.00 0.00 O ATOM 69 CB ASN A 5 -2.948 4.574 3.439 1.00 0.00 C ATOM 70 CG ASN A 5 -3.588 5.914 3.738 1.00 0.00 C ATOM 71 OD1 ASN A 5 -4.411 6.035 4.645 1.00 0.00 O ATOM 72 ND2 ASN A 5 -3.209 6.932 2.974 1.00 0.00 N ATOM 0 H ASN A 5 -4.636 5.163 0.955 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.962 3.039 1.934 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.029 3.932 4.316 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -1.885 4.717 3.246 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.603 7.860 3.128 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.523 6.786 2.233 1.00 0.00 H new ATOM 79 N GLN A 6 -5.674 2.781 1.641 1.00 0.00 N ATOM 80 CA GLN A 6 -6.999 2.221 1.876 1.00 0.00 C ATOM 81 C GLN A 6 -6.952 0.697 1.882 1.00 0.00 C ATOM 82 O GLN A 6 -6.090 0.089 1.248 1.00 0.00 O ATOM 83 CB GLN A 6 -7.978 2.708 0.806 1.00 0.00 C ATOM 84 CG GLN A 6 -7.636 2.229 -0.596 1.00 0.00 C ATOM 85 CD GLN A 6 -7.370 3.373 -1.556 1.00 0.00 C ATOM 86 OE1 GLN A 6 -6.553 4.252 -1.282 1.00 0.00 O ATOM 87 NE2 GLN A 6 -8.062 3.368 -2.689 1.00 0.00 N ATOM 0 H GLN A 6 -5.353 2.714 0.675 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.341 2.560 2.854 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.982 2.368 1.062 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -7.999 3.798 0.814 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.757 1.585 -0.552 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.457 1.622 -0.979 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.729 2.620 -2.876 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.926 4.113 -3.373 1.00 0.00 H new ATOM 96 N GLN A 7 -7.885 0.084 2.605 1.00 0.00 N ATOM 97 CA GLN A 7 -7.953 -1.366 2.698 1.00 0.00 C ATOM 98 C GLN A 7 -8.626 -1.961 1.465 1.00 0.00 C ATOM 99 O GLN A 7 -9.829 -1.796 1.263 1.00 0.00 O ATOM 100 CB GLN A 7 -8.715 -1.775 3.958 1.00 0.00 C ATOM 101 CG GLN A 7 -10.010 -1.006 4.167 1.00 0.00 C ATOM 102 CD GLN A 7 -11.053 -1.814 4.915 1.00 0.00 C ATOM 103 OE1 GLN A 7 -10.730 -2.571 5.829 1.00 0.00 O ATOM 104 NE2 GLN A 7 -12.314 -1.654 4.529 1.00 0.00 N ATOM 0 H GLN A 7 -8.606 0.573 3.136 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.935 -1.753 2.752 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -8.940 -2.840 3.906 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -8.071 -1.627 4.825 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.800 -0.090 4.720 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.412 -0.708 3.199 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -12.537 -1.015 3.766 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -13.060 -2.170 4.996 1.00 0.00 H new ATOM 113 N SER A 8 -7.841 -2.654 0.644 1.00 0.00 N ATOM 114 CA SER A 8 -8.357 -3.278 -0.571 1.00 0.00 C ATOM 115 C SER A 8 -8.786 -2.221 -1.586 1.00 0.00 C ATOM 116 O SER A 8 -8.130 -2.028 -2.609 1.00 0.00 O ATOM 117 CB SER A 8 -9.536 -4.198 -0.242 1.00 0.00 C ATOM 118 OG SER A 8 -9.419 -5.437 -0.920 1.00 0.00 O ATOM 0 H SER A 8 -6.843 -2.798 0.799 1.00 0.00 H new ATOM 0 HA SER A 8 -7.556 -3.873 -1.010 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.578 -4.371 0.833 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.470 -3.712 -0.524 1.00 0.00 H new ATOM 0 HG SER A 8 -10.182 -6.008 -0.693 1.00 0.00 H new ATOM 124 N SER A 9 -9.889 -1.540 -1.295 1.00 0.00 N ATOM 125 CA SER A 9 -10.405 -0.505 -2.182 1.00 0.00 C ATOM 126 C SER A 9 -11.266 0.492 -1.411 1.00 0.00 C ATOM 127 O SER A 9 -11.112 1.704 -1.557 1.00 0.00 O ATOM 128 CB SER A 9 -11.218 -1.133 -3.317 1.00 0.00 C ATOM 129 OG SER A 9 -10.523 -1.049 -4.549 1.00 0.00 O ATOM 0 H SER A 9 -10.443 -1.687 -0.451 1.00 0.00 H new ATOM 0 HA SER A 9 -9.556 0.030 -2.608 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.427 -2.177 -3.084 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.180 -0.627 -3.403 1.00 0.00 H new ATOM 0 HG SER A 9 -11.062 -1.458 -5.257 1.00 0.00 H new ATOM 135 N GLN A 10 -12.173 -0.029 -0.589 1.00 0.00 N ATOM 136 CA GLN A 10 -13.058 0.811 0.205 1.00 0.00 C ATOM 137 C GLN A 10 -12.262 1.760 1.095 1.00 0.00 C ATOM 138 O GLN A 10 -11.077 1.542 1.350 1.00 0.00 O ATOM 139 CB GLN A 10 -13.976 -0.061 1.061 1.00 0.00 C ATOM 140 CG GLN A 10 -14.536 -1.263 0.322 1.00 0.00 C ATOM 141 CD GLN A 10 -13.843 -2.557 0.704 1.00 0.00 C ATOM 142 OE1 GLN A 10 -12.617 -2.620 0.777 1.00 0.00 O ATOM 143 NE2 GLN A 10 -14.630 -3.599 0.950 1.00 0.00 N ATOM 0 H GLN A 10 -12.313 -1.031 -0.457 1.00 0.00 H new ATOM 0 HA GLN A 10 -13.661 1.410 -0.477 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -13.423 -0.407 1.934 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -14.803 0.547 1.427 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -15.602 -1.350 0.533 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -14.435 -1.104 -0.752 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -15.643 -3.502 0.877 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -14.221 -4.496 1.211 1.00 0.00 H new ATOM 152 N ALA A 11 -12.921 2.814 1.565 1.00 0.00 N ATOM 153 CA ALA A 11 -12.278 3.799 2.427 1.00 0.00 C ATOM 154 C ALA A 11 -11.076 4.435 1.735 1.00 0.00 C ATOM 155 O ALA A 11 -9.935 4.270 2.168 1.00 0.00 O ATOM 156 CB ALA A 11 -11.859 3.157 3.742 1.00 0.00 C ATOM 0 H ALA A 11 -13.902 3.008 1.363 1.00 0.00 H new ATOM 0 HA ALA A 11 -13.000 4.588 2.637 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.380 3.904 4.375 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -12.738 2.760 4.250 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -11.158 2.346 3.544 1.00 0.00 H new ATOM 162 N PRO A 12 -11.320 5.174 0.639 1.00 0.00 N ATOM 163 CA PRO A 12 -10.260 5.840 -0.128 1.00 0.00 C ATOM 164 C PRO A 12 -9.319 6.656 0.752 1.00 0.00 C ATOM 165 O PRO A 12 -9.639 6.966 1.900 1.00 0.00 O ATOM 166 CB PRO A 12 -11.045 6.753 -1.066 1.00 0.00 C ATOM 167 CG PRO A 12 -12.310 6.012 -1.286 1.00 0.00 C ATOM 168 CD PRO A 12 -12.650 5.418 0.051 1.00 0.00 C ATOM 0 HA PRO A 12 -9.611 5.127 -0.636 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.224 7.731 -0.618 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.511 6.924 -2.001 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.101 6.676 -1.635 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.187 5.237 -2.042 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.244 6.101 0.659 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.225 4.497 -0.048 1.00 0.00 H new ATOM 176 N THR A 13 -8.158 7.004 0.205 1.00 0.00 N ATOM 177 CA THR A 13 -7.171 7.788 0.939 1.00 0.00 C ATOM 178 C THR A 13 -6.240 8.520 -0.023 1.00 0.00 C ATOM 179 O THR A 13 -5.527 7.897 -0.808 1.00 0.00 O ATOM 180 CB THR A 13 -6.359 6.888 1.876 1.00 0.00 C ATOM 181 OG1 THR A 13 -6.802 5.544 1.795 1.00 0.00 O ATOM 182 CG2 THR A 13 -6.440 7.311 3.327 1.00 0.00 C ATOM 0 H THR A 13 -7.878 6.755 -0.744 1.00 0.00 H new ATOM 0 HA THR A 13 -7.702 8.528 1.538 1.00 0.00 H new ATOM 0 HB THR A 13 -5.326 6.982 1.542 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.960 5.197 2.698 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.844 6.633 3.937 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.057 8.326 3.432 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.478 7.279 3.658 1.00 0.00 H new ATOM 190 N THR A 14 -6.257 9.847 0.042 1.00 0.00 N ATOM 191 CA THR A 14 -5.418 10.667 -0.828 1.00 0.00 C ATOM 192 C THR A 14 -4.602 11.684 -0.031 1.00 0.00 C ATOM 193 O THR A 14 -3.840 12.463 -0.603 1.00 0.00 O ATOM 194 CB THR A 14 -6.287 11.399 -1.846 1.00 0.00 C ATOM 195 OG1 THR A 14 -7.089 10.484 -2.572 1.00 0.00 O ATOM 196 CG2 THR A 14 -5.488 12.206 -2.847 1.00 0.00 C ATOM 0 H THR A 14 -6.842 10.378 0.687 1.00 0.00 H new ATOM 0 HA THR A 14 -4.723 10.002 -1.341 1.00 0.00 H new ATOM 0 HB THR A 14 -6.901 12.084 -1.261 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.640 10.973 -3.218 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.168 12.700 -3.541 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.897 12.956 -2.321 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.823 11.543 -3.401 1.00 0.00 H new ATOM 204 N LYS A 15 -4.766 11.680 1.289 1.00 0.00 N ATOM 205 CA LYS A 15 -4.044 12.611 2.150 1.00 0.00 C ATOM 206 C LYS A 15 -2.614 12.135 2.389 1.00 0.00 C ATOM 207 O LYS A 15 -2.296 10.962 2.189 1.00 0.00 O ATOM 208 CB LYS A 15 -4.770 12.772 3.486 1.00 0.00 C ATOM 209 CG LYS A 15 -4.676 14.176 4.064 1.00 0.00 C ATOM 210 CD LYS A 15 -6.047 14.813 4.217 1.00 0.00 C ATOM 211 CE LYS A 15 -6.803 14.234 5.401 1.00 0.00 C ATOM 212 NZ LYS A 15 -7.521 12.979 5.043 1.00 0.00 N ATOM 0 H LYS A 15 -5.391 11.044 1.784 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.007 13.577 1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.820 12.512 3.353 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.355 12.064 4.203 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.182 14.138 5.035 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.057 14.796 3.416 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.936 15.890 4.346 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.624 14.659 3.305 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.105 14.033 6.214 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.519 14.969 5.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.409 12.921 5.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.733 12.979 4.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.923 12.160 5.272 1.00 0.00 H new ATOM 226 N THR A 16 -1.756 13.056 2.815 1.00 0.00 N ATOM 227 CA THR A 16 -0.356 12.739 3.077 1.00 0.00 C ATOM 228 C THR A 16 -0.174 12.189 4.489 1.00 0.00 C ATOM 229 O THR A 16 -1.141 12.017 5.229 1.00 0.00 O ATOM 230 CB THR A 16 0.514 13.982 2.886 1.00 0.00 C ATOM 231 OG1 THR A 16 -0.186 15.152 3.279 1.00 0.00 O ATOM 232 CG2 THR A 16 0.977 14.177 1.458 1.00 0.00 C ATOM 0 H THR A 16 -2.006 14.030 2.987 1.00 0.00 H new ATOM 0 HA THR A 16 -0.046 11.973 2.367 1.00 0.00 H new ATOM 0 HB THR A 16 1.390 13.819 3.513 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.388 15.936 3.151 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.589 15.076 1.394 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.565 13.314 1.145 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.110 14.281 0.805 1.00 0.00 H new ATOM 240 N CYS A 17 1.076 11.918 4.852 1.00 0.00 N ATOM 241 CA CYS A 17 1.393 11.389 6.175 1.00 0.00 C ATOM 242 C CYS A 17 2.259 12.371 6.957 1.00 0.00 C ATOM 243 O CYS A 17 2.617 13.436 6.454 1.00 0.00 O ATOM 244 CB CYS A 17 2.114 10.045 6.052 1.00 0.00 C ATOM 245 SG CYS A 17 1.401 8.926 4.801 1.00 0.00 S ATOM 0 H CYS A 17 1.887 12.056 4.248 1.00 0.00 H new ATOM 0 HA CYS A 17 0.457 11.243 6.715 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.160 10.228 5.806 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.097 9.546 7.021 1.00 0.00 H new ATOM 250 N SER A 18 2.594 12.006 8.191 1.00 0.00 N ATOM 251 CA SER A 18 3.420 12.856 9.040 1.00 0.00 C ATOM 252 C SER A 18 4.845 12.939 8.501 1.00 0.00 C ATOM 253 O SER A 18 5.235 13.940 7.901 1.00 0.00 O ATOM 254 CB SER A 18 3.433 12.320 10.473 1.00 0.00 C ATOM 255 OG SER A 18 3.349 10.906 10.490 1.00 0.00 O ATOM 0 H SER A 18 2.306 11.129 8.624 1.00 0.00 H new ATOM 0 HA SER A 18 2.991 13.858 9.039 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.346 12.639 10.976 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.598 12.744 11.031 1.00 0.00 H new ATOM 0 HG SER A 18 3.361 10.589 11.417 1.00 0.00 H new ATOM 261 N GLY A 19 5.617 11.877 8.715 1.00 0.00 N ATOM 262 CA GLY A 19 6.988 11.849 8.240 1.00 0.00 C ATOM 263 C GLY A 19 7.091 11.351 6.812 1.00 0.00 C ATOM 264 O GLY A 19 7.632 10.274 6.560 1.00 0.00 O ATOM 0 H GLY A 19 5.317 11.036 9.209 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.413 12.850 8.305 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.583 11.207 8.890 1.00 0.00 H new ATOM 268 N GLU A 20 6.566 12.135 5.876 1.00 0.00 N ATOM 269 CA GLU A 20 6.596 11.769 4.464 1.00 0.00 C ATOM 270 C GLU A 20 8.027 11.569 3.978 1.00 0.00 C ATOM 271 O GLU A 20 8.896 12.410 4.207 1.00 0.00 O ATOM 272 CB GLU A 20 5.904 12.845 3.624 1.00 0.00 C ATOM 273 CG GLU A 20 4.433 12.562 3.366 1.00 0.00 C ATOM 274 CD GLU A 20 4.196 11.880 2.033 1.00 0.00 C ATOM 275 OE1 GLU A 20 4.792 12.319 1.026 1.00 0.00 O ATOM 276 OE2 GLU A 20 3.415 10.906 1.994 1.00 0.00 O ATOM 0 H GLU A 20 6.114 13.029 6.070 1.00 0.00 H new ATOM 0 HA GLU A 20 6.062 10.826 4.349 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.997 13.806 4.131 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.421 12.937 2.669 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.042 11.934 4.166 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.876 13.499 3.395 1.00 0.00 H new ATOM 283 N THR A 21 8.261 10.449 3.301 1.00 0.00 N ATOM 284 CA THR A 21 9.584 10.132 2.775 1.00 0.00 C ATOM 285 C THR A 21 9.481 9.124 1.637 1.00 0.00 C ATOM 286 O THR A 21 10.034 9.328 0.557 1.00 0.00 O ATOM 287 CB THR A 21 10.481 9.581 3.883 1.00 0.00 C ATOM 288 OG1 THR A 21 9.855 8.495 4.542 1.00 0.00 O ATOM 289 CG2 THR A 21 10.838 10.611 4.933 1.00 0.00 C ATOM 0 H THR A 21 7.550 9.745 3.104 1.00 0.00 H new ATOM 0 HA THR A 21 10.026 11.050 2.389 1.00 0.00 H new ATOM 0 HB THR A 21 11.396 9.265 3.382 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.446 8.155 5.246 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.476 10.154 5.689 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.368 11.440 4.464 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.927 10.982 5.403 1.00 0.00 H new ATOM 297 N ASN A 22 8.763 8.039 1.892 1.00 0.00 N ATOM 298 CA ASN A 22 8.573 6.989 0.896 1.00 0.00 C ATOM 299 C ASN A 22 7.258 6.256 1.136 1.00 0.00 C ATOM 300 O ASN A 22 6.834 6.084 2.278 1.00 0.00 O ATOM 301 CB ASN A 22 9.734 5.987 0.923 1.00 0.00 C ATOM 302 CG ASN A 22 11.018 6.578 1.476 1.00 0.00 C ATOM 303 OD1 ASN A 22 11.633 7.445 0.856 1.00 0.00 O ATOM 304 ND2 ASN A 22 11.426 6.110 2.649 1.00 0.00 N ATOM 0 H ASN A 22 8.300 7.861 2.783 1.00 0.00 H new ATOM 0 HA ASN A 22 8.545 7.463 -0.085 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.448 5.125 1.526 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.915 5.622 -0.088 1.00 0.00 H new ATOM 0 HD21 ASN A 22 12.282 6.470 3.072 1.00 0.00 H new ATOM 0 HD22 ASN A 22 10.884 5.391 3.128 1.00 0.00 H new ATOM 311 N CYS A 23 6.619 5.827 0.056 1.00 0.00 N ATOM 312 CA CYS A 23 5.361 5.117 0.139 1.00 0.00 C ATOM 313 C CYS A 23 5.543 3.664 -0.279 1.00 0.00 C ATOM 314 O CYS A 23 6.660 3.228 -0.553 1.00 0.00 O ATOM 315 CB CYS A 23 4.339 5.796 -0.763 1.00 0.00 C ATOM 316 SG CYS A 23 3.893 7.483 -0.240 1.00 0.00 S ATOM 0 H CYS A 23 6.960 5.963 -0.895 1.00 0.00 H new ATOM 0 HA CYS A 23 5.007 5.137 1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.734 5.834 -1.778 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.436 5.186 -0.795 1.00 0.00 H new ATOM 321 N TYR A 24 4.447 2.917 -0.335 1.00 0.00 N ATOM 322 CA TYR A 24 4.516 1.518 -0.731 1.00 0.00 C ATOM 323 C TYR A 24 3.164 0.988 -1.185 1.00 0.00 C ATOM 324 O TYR A 24 2.147 1.677 -1.107 1.00 0.00 O ATOM 325 CB TYR A 24 5.043 0.657 0.418 1.00 0.00 C ATOM 326 CG TYR A 24 4.186 0.712 1.663 1.00 0.00 C ATOM 327 CD1 TYR A 24 4.408 1.672 2.642 1.00 0.00 C ATOM 328 CD2 TYR A 24 3.157 -0.200 1.859 1.00 0.00 C ATOM 329 CE1 TYR A 24 3.628 1.722 3.782 1.00 0.00 C ATOM 330 CE2 TYR A 24 2.372 -0.156 2.995 1.00 0.00 C ATOM 331 CZ TYR A 24 2.611 0.806 3.953 1.00 0.00 C ATOM 332 OH TYR A 24 1.833 0.851 5.087 1.00 0.00 O ATOM 0 H TYR A 24 3.510 3.253 -0.114 1.00 0.00 H new ATOM 0 HA TYR A 24 5.204 1.460 -1.574 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.114 -0.377 0.082 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.053 0.980 0.669 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.203 2.391 2.510 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.967 -0.956 1.111 1.00 0.00 H new ATOM 0 HE1 TYR A 24 3.814 2.474 4.535 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.575 -0.872 3.132 1.00 0.00 H new ATOM 0 HH TYR A 24 1.162 0.138 5.052 1.00 0.00 H new ATOM 342 N LYS A 25 3.176 -0.254 -1.648 1.00 0.00 N ATOM 343 CA LYS A 25 1.971 -0.926 -2.112 1.00 0.00 C ATOM 344 C LYS A 25 2.121 -2.430 -1.930 1.00 0.00 C ATOM 345 O LYS A 25 3.060 -3.036 -2.446 1.00 0.00 O ATOM 346 CB LYS A 25 1.698 -0.598 -3.582 1.00 0.00 C ATOM 347 CG LYS A 25 0.224 -0.660 -3.953 1.00 0.00 C ATOM 348 CD LYS A 25 -0.010 -1.539 -5.171 1.00 0.00 C ATOM 349 CE LYS A 25 -1.479 -1.900 -5.324 1.00 0.00 C ATOM 350 NZ LYS A 25 -2.322 -0.702 -5.595 1.00 0.00 N ATOM 0 H LYS A 25 4.020 -0.823 -1.712 1.00 0.00 H new ATOM 0 HA LYS A 25 1.125 -0.573 -1.522 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.078 0.400 -3.800 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.253 -1.295 -4.211 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.348 -1.046 -3.109 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.144 0.346 -4.154 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.333 -1.021 -6.066 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.582 -2.450 -5.083 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.594 -2.616 -6.138 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.828 -2.391 -4.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.052 -0.618 -4.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.726 0.150 -5.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.777 -0.801 -6.525 1.00 0.00 H new ATOM 364 N LYS A 26 1.207 -3.026 -1.178 1.00 0.00 N ATOM 365 CA LYS A 26 1.258 -4.458 -0.915 1.00 0.00 C ATOM 366 C LYS A 26 0.001 -5.160 -1.412 1.00 0.00 C ATOM 367 O LYS A 26 -1.078 -4.573 -1.444 1.00 0.00 O ATOM 368 CB LYS A 26 1.432 -4.715 0.587 1.00 0.00 C ATOM 369 CG LYS A 26 1.037 -3.538 1.467 1.00 0.00 C ATOM 370 CD LYS A 26 0.953 -3.941 2.931 1.00 0.00 C ATOM 371 CE LYS A 26 2.276 -3.722 3.646 1.00 0.00 C ATOM 372 NZ LYS A 26 2.096 -3.581 5.117 1.00 0.00 N ATOM 0 H LYS A 26 0.423 -2.542 -0.740 1.00 0.00 H new ATOM 0 HA LYS A 26 2.113 -4.864 -1.456 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.834 -5.582 0.868 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.474 -4.969 0.783 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.765 -2.735 1.351 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.074 -3.145 1.141 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.172 -3.363 3.424 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.668 -4.990 3.005 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.943 -4.560 3.441 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.758 -2.827 3.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.022 -3.433 5.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.481 -2.766 5.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.660 -4.445 5.498 1.00 0.00 H new ATOM 386 N TRP A 27 0.146 -6.428 -1.781 1.00 0.00 N ATOM 387 CA TRP A 27 -0.983 -7.218 -2.255 1.00 0.00 C ATOM 388 C TRP A 27 -0.702 -8.706 -2.146 1.00 0.00 C ATOM 389 O TRP A 27 0.443 -9.129 -1.986 1.00 0.00 O ATOM 390 CB TRP A 27 -1.336 -6.889 -3.702 1.00 0.00 C ATOM 391 CG TRP A 27 -0.207 -7.040 -4.652 1.00 0.00 C ATOM 392 CD1 TRP A 27 0.003 -8.099 -5.456 1.00 0.00 C ATOM 393 CD2 TRP A 27 0.847 -6.106 -4.918 1.00 0.00 C ATOM 394 NE1 TRP A 27 1.127 -7.905 -6.209 1.00 0.00 N ATOM 395 CE2 TRP A 27 1.668 -6.688 -5.899 1.00 0.00 C ATOM 396 CE3 TRP A 27 1.182 -4.842 -4.424 1.00 0.00 C ATOM 397 CZ2 TRP A 27 2.802 -6.053 -6.398 1.00 0.00 C ATOM 398 CZ3 TRP A 27 2.307 -4.211 -4.922 1.00 0.00 C ATOM 399 CH2 TRP A 27 3.105 -4.817 -5.900 1.00 0.00 C ATOM 0 H TRP A 27 1.034 -6.930 -1.761 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.827 -6.960 -1.616 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.154 -7.536 -4.021 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.703 -5.864 -3.751 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.626 -8.976 -5.500 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.502 -8.563 -6.893 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.574 -4.368 -3.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 3.420 -6.520 -7.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.575 -3.233 -4.550 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.977 -4.297 -6.268 1.00 0.00 H new ATOM 410 N TRP A 28 -1.764 -9.490 -2.242 1.00 0.00 N ATOM 411 CA TRP A 28 -1.653 -10.940 -2.164 1.00 0.00 C ATOM 412 C TRP A 28 -2.878 -11.611 -2.775 1.00 0.00 C ATOM 413 O TRP A 28 -3.823 -10.941 -3.197 1.00 0.00 O ATOM 414 CB TRP A 28 -1.500 -11.375 -0.713 1.00 0.00 C ATOM 415 CG TRP A 28 -2.558 -10.813 0.159 1.00 0.00 C ATOM 416 CD1 TRP A 28 -3.755 -11.379 0.442 1.00 0.00 C ATOM 417 CD2 TRP A 28 -2.520 -9.564 0.855 1.00 0.00 C ATOM 418 NE1 TRP A 28 -4.468 -10.563 1.272 1.00 0.00 N ATOM 419 CE2 TRP A 28 -3.734 -9.443 1.545 1.00 0.00 C ATOM 420 CE3 TRP A 28 -1.578 -8.537 0.965 1.00 0.00 C ATOM 421 CZ2 TRP A 28 -4.038 -8.339 2.336 1.00 0.00 C ATOM 422 CZ3 TRP A 28 -1.878 -7.440 1.750 1.00 0.00 C ATOM 423 CH2 TRP A 28 -3.101 -7.349 2.427 1.00 0.00 C ATOM 0 H TRP A 28 -2.715 -9.147 -2.374 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.772 -11.245 -2.728 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.527 -12.463 -0.658 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.524 -11.062 -0.343 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.095 -12.333 0.067 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.402 -10.758 1.632 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.633 -8.600 0.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.980 -8.268 2.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.158 -6.640 1.843 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.307 -6.479 3.033 1.00 0.00 H new ATOM 434 N SER A 29 -2.855 -12.939 -2.810 1.00 0.00 N ATOM 435 CA SER A 29 -3.961 -13.712 -3.361 1.00 0.00 C ATOM 436 C SER A 29 -4.189 -14.983 -2.549 1.00 0.00 C ATOM 437 O SER A 29 -3.510 -15.990 -2.750 1.00 0.00 O ATOM 438 CB SER A 29 -3.684 -14.068 -4.823 1.00 0.00 C ATOM 439 OG SER A 29 -3.751 -12.919 -5.650 1.00 0.00 O ATOM 0 H SER A 29 -2.080 -13.503 -2.462 1.00 0.00 H new ATOM 0 HA SER A 29 -4.862 -13.101 -3.309 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.698 -14.524 -4.909 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.408 -14.808 -5.164 1.00 0.00 H new ATOM 0 HG SER A 29 -3.569 -13.173 -6.579 1.00 0.00 H new ATOM 445 N ASP A 30 -5.147 -14.929 -1.630 1.00 0.00 N ATOM 446 CA ASP A 30 -5.462 -16.076 -0.785 1.00 0.00 C ATOM 447 C ASP A 30 -6.955 -16.395 -0.833 1.00 0.00 C ATOM 448 O ASP A 30 -7.659 -15.973 -1.749 1.00 0.00 O ATOM 449 CB ASP A 30 -5.028 -15.805 0.656 1.00 0.00 C ATOM 450 CG ASP A 30 -4.414 -17.026 1.314 1.00 0.00 C ATOM 451 OD1 ASP A 30 -3.685 -17.769 0.624 1.00 0.00 O ATOM 452 OD2 ASP A 30 -4.660 -17.237 2.521 1.00 0.00 O ATOM 0 H ASP A 30 -5.719 -14.104 -1.451 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.915 -16.939 -1.165 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.307 -14.988 0.668 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.890 -15.477 1.237 1.00 0.00 H new ATOM 457 N HIS A 31 -7.431 -17.145 0.159 1.00 0.00 N ATOM 458 CA HIS A 31 -8.842 -17.520 0.228 1.00 0.00 C ATOM 459 C HIS A 31 -9.742 -16.297 0.084 1.00 0.00 C ATOM 460 O HIS A 31 -10.770 -16.346 -0.591 1.00 0.00 O ATOM 461 CB HIS A 31 -9.137 -18.235 1.548 1.00 0.00 C ATOM 462 CG HIS A 31 -8.919 -17.379 2.757 1.00 0.00 C ATOM 463 ND1 HIS A 31 -7.840 -16.664 3.156 1.00 0.00 N flip ATOM 464 CD2 HIS A 31 -9.882 -17.188 3.727 1.00 0.00 C flip ATOM 465 CE1 HIS A 31 -8.168 -16.061 4.345 1.00 0.00 C flip ATOM 466 NE2 HIS A 31 -9.405 -16.392 4.667 1.00 0.00 N flip ATOM 0 H HIS A 31 -6.861 -17.505 0.925 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.051 -18.198 -0.599 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -10.170 -18.582 1.540 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -8.505 -19.120 1.621 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -10.871 -17.622 3.719 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -7.519 -15.420 4.923 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.907 -16.085 5.500 1.00 0.00 H new ATOM 475 N ARG A 32 -9.344 -15.198 0.717 1.00 0.00 N ATOM 476 CA ARG A 32 -10.108 -13.964 0.656 1.00 0.00 C ATOM 477 C ARG A 32 -10.127 -13.407 -0.764 1.00 0.00 C ATOM 478 O ARG A 32 -11.057 -12.700 -1.152 1.00 0.00 O ATOM 479 CB ARG A 32 -9.505 -12.935 1.612 1.00 0.00 C ATOM 480 CG ARG A 32 -9.485 -13.391 3.062 1.00 0.00 C ATOM 481 CD ARG A 32 -8.371 -12.713 3.843 1.00 0.00 C ATOM 482 NE ARG A 32 -7.049 -13.069 3.331 1.00 0.00 N ATOM 483 CZ ARG A 32 -5.921 -12.912 4.020 1.00 0.00 C ATOM 484 NH1 ARG A 32 -5.949 -12.407 5.247 1.00 0.00 N ATOM 485 NH2 ARG A 32 -4.761 -13.261 3.480 1.00 0.00 N ATOM 0 H ARG A 32 -8.494 -15.140 1.278 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.135 -14.178 0.954 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.486 -12.711 1.296 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -10.073 -12.007 1.539 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.445 -13.169 3.528 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.354 -14.472 3.103 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.500 -11.632 3.794 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.441 -12.995 4.894 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.987 -13.460 2.391 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.838 -12.137 5.667 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.081 -12.289 5.770 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.734 -13.649 2.537 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.896 -13.141 4.007 1.00 0.00 H new ATOM 499 N GLY A 33 -9.092 -13.730 -1.534 1.00 0.00 N ATOM 500 CA GLY A 33 -9.005 -13.253 -2.902 1.00 0.00 C ATOM 501 C GLY A 33 -7.837 -12.310 -3.110 1.00 0.00 C ATOM 502 O GLY A 33 -6.805 -12.436 -2.450 1.00 0.00 O ATOM 0 H GLY A 33 -8.311 -14.314 -1.234 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.906 -14.104 -3.575 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -9.932 -12.744 -3.166 1.00 0.00 H new ATOM 506 N THR A 34 -8.000 -11.362 -4.026 1.00 0.00 N ATOM 507 CA THR A 34 -6.951 -10.392 -4.316 1.00 0.00 C ATOM 508 C THR A 34 -7.136 -9.130 -3.481 1.00 0.00 C ATOM 509 O THR A 34 -8.140 -8.430 -3.611 1.00 0.00 O ATOM 510 CB THR A 34 -6.950 -10.038 -5.804 1.00 0.00 C ATOM 511 OG1 THR A 34 -7.262 -11.174 -6.590 1.00 0.00 O ATOM 512 CG2 THR A 34 -5.624 -9.494 -6.290 1.00 0.00 C ATOM 0 H THR A 34 -8.848 -11.245 -4.580 1.00 0.00 H new ATOM 0 HA THR A 34 -5.992 -10.842 -4.058 1.00 0.00 H new ATOM 0 HB THR A 34 -7.706 -9.260 -5.916 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.258 -10.927 -7.538 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.693 -9.264 -7.353 1.00 0.00 H new ATOM 0 HG22 THR A 34 -5.378 -8.587 -5.737 1.00 0.00 H new ATOM 0 HG23 THR A 34 -4.844 -10.239 -6.130 1.00 0.00 H new ATOM 520 N ILE A 35 -6.163 -8.845 -2.621 1.00 0.00 N ATOM 521 CA ILE A 35 -6.225 -7.665 -1.764 1.00 0.00 C ATOM 522 C ILE A 35 -5.006 -6.773 -1.970 1.00 0.00 C ATOM 523 O ILE A 35 -3.918 -7.257 -2.279 1.00 0.00 O ATOM 524 CB ILE A 35 -6.323 -8.057 -0.277 1.00 0.00 C ATOM 525 CG1 ILE A 35 -7.489 -9.024 -0.060 1.00 0.00 C ATOM 526 CG2 ILE A 35 -6.488 -6.819 0.592 1.00 0.00 C ATOM 527 CD1 ILE A 35 -7.089 -10.481 -0.139 1.00 0.00 C ATOM 0 H ILE A 35 -5.324 -9.413 -2.499 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.123 -7.114 -2.044 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.398 -8.557 0.012 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.934 -8.830 0.916 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.258 -8.826 -0.806 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.555 -7.116 1.639 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.629 -6.162 0.456 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.398 -6.292 0.305 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -7.965 -11.108 0.024 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.671 -10.691 -1.124 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.342 -10.695 0.625 1.00 0.00 H new ATOM 539 N ILE A 36 -5.197 -5.466 -1.803 1.00 0.00 N ATOM 540 CA ILE A 36 -4.112 -4.506 -1.979 1.00 0.00 C ATOM 541 C ILE A 36 -4.188 -3.376 -0.953 1.00 0.00 C ATOM 542 O ILE A 36 -5.185 -2.657 -0.884 1.00 0.00 O ATOM 543 CB ILE A 36 -4.142 -3.887 -3.393 1.00 0.00 C ATOM 544 CG1 ILE A 36 -5.511 -3.258 -3.672 1.00 0.00 C ATOM 545 CG2 ILE A 36 -3.811 -4.936 -4.447 1.00 0.00 C ATOM 546 CD1 ILE A 36 -5.434 -1.805 -4.087 1.00 0.00 C ATOM 0 H ILE A 36 -6.092 -5.049 -1.546 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.183 -5.058 -1.837 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.385 -3.104 -3.441 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -6.010 -3.826 -4.457 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -6.129 -3.340 -2.778 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.838 -4.479 -5.436 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -2.815 -5.338 -4.260 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.543 -5.742 -4.400 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -6.439 -1.425 -4.268 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.964 -1.224 -3.293 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.843 -1.718 -4.999 1.00 0.00 H new ATOM 558 N GLU A 37 -3.125 -3.210 -0.165 1.00 0.00 N ATOM 559 CA GLU A 37 -3.082 -2.152 0.839 1.00 0.00 C ATOM 560 C GLU A 37 -1.941 -1.184 0.544 1.00 0.00 C ATOM 561 O GLU A 37 -1.051 -1.485 -0.250 1.00 0.00 O ATOM 562 CB GLU A 37 -2.925 -2.729 2.250 1.00 0.00 C ATOM 563 CG GLU A 37 -2.375 -4.144 2.287 1.00 0.00 C ATOM 564 CD GLU A 37 -1.943 -4.563 3.680 1.00 0.00 C ATOM 565 OE1 GLU A 37 -2.248 -3.828 4.643 1.00 0.00 O ATOM 566 OE2 GLU A 37 -1.299 -5.626 3.808 1.00 0.00 O ATOM 0 H GLU A 37 -2.288 -3.792 -0.204 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.029 -1.614 0.794 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.265 -2.079 2.824 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.896 -2.715 2.746 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.135 -4.835 1.922 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.525 -4.218 1.609 1.00 0.00 H new ATOM 573 N ARG A 38 -1.973 -0.021 1.185 1.00 0.00 N ATOM 574 CA ARG A 38 -0.938 0.988 0.983 1.00 0.00 C ATOM 575 C ARG A 38 -0.650 1.745 2.276 1.00 0.00 C ATOM 576 O ARG A 38 -1.338 1.564 3.281 1.00 0.00 O ATOM 577 CB ARG A 38 -1.360 1.968 -0.112 1.00 0.00 C ATOM 578 CG ARG A 38 -1.788 1.292 -1.403 1.00 0.00 C ATOM 579 CD ARG A 38 -3.288 1.035 -1.432 1.00 0.00 C ATOM 580 NE ARG A 38 -3.964 1.854 -2.435 1.00 0.00 N ATOM 581 CZ ARG A 38 -5.186 1.601 -2.896 1.00 0.00 C ATOM 582 NH1 ARG A 38 -5.869 0.555 -2.449 1.00 0.00 N ATOM 583 NH2 ARG A 38 -5.727 2.396 -3.810 1.00 0.00 N ATOM 0 H ARG A 38 -2.701 0.247 1.847 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.026 0.477 0.674 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.183 2.580 0.258 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.530 2.643 -0.323 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.509 1.917 -2.251 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.255 0.348 -1.514 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.471 -0.019 -1.641 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.711 1.243 -0.449 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.470 2.667 -2.803 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.458 -0.061 -1.748 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.806 0.367 -2.807 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.206 3.201 -4.159 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.664 2.203 -4.164 1.00 0.00 H new ATOM 597 N GLY A 39 0.373 2.592 2.241 1.00 0.00 N ATOM 598 CA GLY A 39 0.738 3.366 3.414 1.00 0.00 C ATOM 599 C GLY A 39 2.006 4.171 3.205 1.00 0.00 C ATOM 600 O GLY A 39 2.471 4.328 2.076 1.00 0.00 O ATOM 0 H GLY A 39 0.957 2.757 1.421 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.079 4.041 3.669 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.873 2.694 4.261 1.00 0.00 H new ATOM 604 N CYS A 40 2.565 4.685 4.297 1.00 0.00 N ATOM 605 CA CYS A 40 3.786 5.479 4.231 1.00 0.00 C ATOM 606 C CYS A 40 4.956 4.731 4.862 1.00 0.00 C ATOM 607 O CYS A 40 4.941 4.426 6.054 1.00 0.00 O ATOM 608 CB CYS A 40 3.578 6.817 4.943 1.00 0.00 C ATOM 609 SG CYS A 40 3.026 8.166 3.849 1.00 0.00 S ATOM 0 H CYS A 40 2.191 4.565 5.238 1.00 0.00 H new ATOM 0 HA CYS A 40 4.020 5.661 3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.843 6.683 5.736 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.513 7.111 5.421 1.00 0.00 H new ATOM 614 N GLY A 41 5.970 4.437 4.054 1.00 0.00 N ATOM 615 CA GLY A 41 7.134 3.729 4.552 1.00 0.00 C ATOM 616 C GLY A 41 7.678 2.729 3.549 1.00 0.00 C ATOM 617 O GLY A 41 7.381 2.809 2.358 1.00 0.00 O ATOM 0 H GLY A 41 6.006 4.677 3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 41 7.914 4.449 4.802 1.00 0.00 H new ATOM 0 HA3 GLY A 41 6.872 3.209 5.474 1.00 0.00 H new ATOM 621 N CYS A 42 8.478 1.784 4.034 1.00 0.00 N ATOM 622 CA CYS A 42 9.065 0.764 3.174 1.00 0.00 C ATOM 623 C CYS A 42 9.514 -0.446 3.992 1.00 0.00 C ATOM 624 O CYS A 42 10.666 -0.875 3.904 1.00 0.00 O ATOM 625 CB CYS A 42 10.250 1.342 2.398 1.00 0.00 C ATOM 626 SG CYS A 42 10.990 0.185 1.200 1.00 0.00 S ATOM 0 H CYS A 42 8.734 1.704 5.018 1.00 0.00 H new ATOM 0 HA CYS A 42 8.303 0.437 2.467 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.922 2.236 1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.017 1.654 3.107 1.00 0.00 H new ATOM 631 N PRO A 43 8.608 -1.015 4.805 1.00 0.00 N ATOM 632 CA PRO A 43 8.916 -2.177 5.641 1.00 0.00 C ATOM 633 C PRO A 43 8.879 -3.484 4.855 1.00 0.00 C ATOM 634 O PRO A 43 8.529 -3.501 3.675 1.00 0.00 O ATOM 635 CB PRO A 43 7.803 -2.150 6.684 1.00 0.00 C ATOM 636 CG PRO A 43 6.639 -1.555 5.967 1.00 0.00 C ATOM 637 CD PRO A 43 7.209 -0.570 4.979 1.00 0.00 C ATOM 0 HA PRO A 43 9.921 -2.130 6.060 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.576 -3.152 7.049 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.084 -1.552 7.550 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.061 -2.326 5.458 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.964 -1.059 6.665 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.663 -0.588 4.036 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.158 0.451 5.357 1.00 0.00 H new ATOM 645 N LYS A 44 9.242 -4.577 5.518 1.00 0.00 N ATOM 646 CA LYS A 44 9.248 -5.890 4.882 1.00 0.00 C ATOM 647 C LYS A 44 8.025 -6.701 5.300 1.00 0.00 C ATOM 648 O LYS A 44 7.212 -6.245 6.105 1.00 0.00 O ATOM 649 CB LYS A 44 10.529 -6.647 5.239 1.00 0.00 C ATOM 650 CG LYS A 44 11.197 -7.308 4.045 1.00 0.00 C ATOM 651 CD LYS A 44 11.852 -8.625 4.430 1.00 0.00 C ATOM 652 CE LYS A 44 12.621 -9.226 3.265 1.00 0.00 C ATOM 653 NZ LYS A 44 13.311 -10.489 3.646 1.00 0.00 N ATOM 0 H LYS A 44 9.536 -4.580 6.495 1.00 0.00 H new ATOM 0 HA LYS A 44 9.212 -5.745 3.802 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.233 -5.955 5.702 1.00 0.00 H new ATOM 0 HB3 LYS A 44 10.296 -7.409 5.982 1.00 0.00 H new ATOM 0 HG2 LYS A 44 10.457 -7.483 3.264 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.947 -6.636 3.628 1.00 0.00 H new ATOM 0 HD2 LYS A 44 12.528 -8.464 5.270 1.00 0.00 H new ATOM 0 HD3 LYS A 44 11.089 -9.328 4.765 1.00 0.00 H new ATOM 0 HE2 LYS A 44 11.936 -9.422 2.440 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.356 -8.506 2.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 13.824 -10.866 2.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.984 -10.298 4.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 12.608 -11.186 3.965 1.00 0.00 H new ATOM 667 N VAL A 45 7.901 -7.902 4.748 1.00 0.00 N ATOM 668 CA VAL A 45 6.776 -8.774 5.064 1.00 0.00 C ATOM 669 C VAL A 45 7.203 -10.238 5.093 1.00 0.00 C ATOM 670 O VAL A 45 8.375 -10.558 4.894 1.00 0.00 O ATOM 671 CB VAL A 45 5.632 -8.604 4.046 1.00 0.00 C ATOM 672 CG1 VAL A 45 4.943 -7.261 4.235 1.00 0.00 C ATOM 673 CG2 VAL A 45 6.158 -8.745 2.625 1.00 0.00 C ATOM 0 H VAL A 45 8.565 -8.294 4.080 1.00 0.00 H new ATOM 0 HA VAL A 45 6.420 -8.484 6.053 1.00 0.00 H new ATOM 0 HB VAL A 45 4.897 -9.390 4.218 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.138 -7.159 3.507 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.531 -7.202 5.242 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.666 -6.458 4.091 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.337 -8.622 1.919 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.913 -7.981 2.439 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.601 -9.733 2.497 1.00 0.00 H new ATOM 683 N LYS A 46 6.243 -11.122 5.347 1.00 0.00 N ATOM 684 CA LYS A 46 6.510 -12.546 5.409 1.00 0.00 C ATOM 685 C LYS A 46 6.597 -13.145 4.007 1.00 0.00 C ATOM 686 O LYS A 46 6.277 -12.481 3.020 1.00 0.00 O ATOM 687 CB LYS A 46 5.414 -13.247 6.215 1.00 0.00 C ATOM 688 CG LYS A 46 5.672 -13.259 7.713 1.00 0.00 C ATOM 689 CD LYS A 46 6.938 -14.025 8.058 1.00 0.00 C ATOM 690 CE LYS A 46 6.952 -14.451 9.517 1.00 0.00 C ATOM 691 NZ LYS A 46 8.300 -14.290 10.130 1.00 0.00 N ATOM 0 H LYS A 46 5.269 -10.870 5.513 1.00 0.00 H new ATOM 0 HA LYS A 46 7.470 -12.696 5.903 1.00 0.00 H new ATOM 0 HB2 LYS A 46 4.461 -12.753 6.023 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.317 -14.274 5.863 1.00 0.00 H new ATOM 0 HG2 LYS A 46 5.756 -12.235 8.076 1.00 0.00 H new ATOM 0 HG3 LYS A 46 4.822 -13.710 8.225 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.017 -14.905 7.420 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.809 -13.403 7.851 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.226 -13.859 10.075 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.640 -15.493 9.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.267 -14.591 11.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 8.988 -14.874 9.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.587 -13.292 10.080 1.00 0.00 H new ATOM 705 N PRO A 47 7.027 -14.415 3.896 1.00 0.00 N ATOM 706 CA PRO A 47 7.146 -15.087 2.614 1.00 0.00 C ATOM 707 C PRO A 47 5.797 -15.568 2.092 1.00 0.00 C ATOM 708 O PRO A 47 5.368 -16.685 2.379 1.00 0.00 O ATOM 709 CB PRO A 47 8.072 -16.272 2.898 1.00 0.00 C ATOM 710 CG PRO A 47 8.187 -16.405 4.372 1.00 0.00 C ATOM 711 CD PRO A 47 7.423 -15.283 5.010 1.00 0.00 C ATOM 0 HA PRO A 47 7.531 -14.420 1.842 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.670 -17.186 2.461 1.00 0.00 H new ATOM 0 HB3 PRO A 47 9.052 -16.109 2.450 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.791 -17.367 4.698 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.233 -16.372 4.675 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.552 -15.655 5.550 1.00 0.00 H new ATOM 0 HD3 PRO A 47 8.039 -14.745 5.730 1.00 0.00 H new ATOM 719 N GLY A 48 5.134 -14.710 1.324 1.00 0.00 N ATOM 720 CA GLY A 48 3.837 -15.050 0.770 1.00 0.00 C ATOM 721 C GLY A 48 3.084 -13.827 0.287 1.00 0.00 C ATOM 722 O GLY A 48 2.289 -13.905 -0.650 1.00 0.00 O ATOM 0 H GLY A 48 5.474 -13.781 1.075 1.00 0.00 H new ATOM 0 HA2 GLY A 48 3.969 -15.745 -0.059 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.244 -15.565 1.526 1.00 0.00 H new ATOM 726 N VAL A 49 3.340 -12.692 0.929 1.00 0.00 N ATOM 727 CA VAL A 49 2.689 -11.439 0.565 1.00 0.00 C ATOM 728 C VAL A 49 3.626 -10.561 -0.259 1.00 0.00 C ATOM 729 O VAL A 49 4.817 -10.465 0.032 1.00 0.00 O ATOM 730 CB VAL A 49 2.238 -10.660 1.816 1.00 0.00 C ATOM 731 CG1 VAL A 49 1.484 -9.398 1.423 1.00 0.00 C ATOM 732 CG2 VAL A 49 1.385 -11.543 2.715 1.00 0.00 C ATOM 0 H VAL A 49 3.996 -12.614 1.706 1.00 0.00 H new ATOM 0 HA VAL A 49 1.812 -11.692 -0.030 1.00 0.00 H new ATOM 0 HB VAL A 49 3.126 -10.362 2.373 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.175 -8.864 2.322 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.133 -8.758 0.825 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.603 -9.667 0.840 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.075 -10.977 3.593 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.503 -11.875 2.168 1.00 0.00 H new ATOM 0 HG23 VAL A 49 1.965 -12.411 3.029 1.00 0.00 H new ATOM 742 N ASN A 50 3.080 -9.921 -1.289 1.00 0.00 N ATOM 743 CA ASN A 50 3.873 -9.052 -2.152 1.00 0.00 C ATOM 744 C ASN A 50 3.817 -7.607 -1.667 1.00 0.00 C ATOM 745 O ASN A 50 2.812 -7.165 -1.111 1.00 0.00 O ATOM 746 CB ASN A 50 3.383 -9.127 -3.602 1.00 0.00 C ATOM 747 CG ASN A 50 2.762 -10.469 -3.944 1.00 0.00 C ATOM 748 OD1 ASN A 50 3.466 -11.449 -4.188 1.00 0.00 O ATOM 749 ND2 ASN A 50 1.435 -10.519 -3.965 1.00 0.00 N ATOM 0 H ASN A 50 2.095 -9.987 -1.546 1.00 0.00 H new ATOM 0 HA ASN A 50 4.905 -9.399 -2.110 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.651 -8.338 -3.775 1.00 0.00 H new ATOM 0 HB3 ASN A 50 4.220 -8.937 -4.274 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.961 -11.394 -4.190 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.890 -9.683 -3.756 1.00 0.00 H new ATOM 756 N LEU A 51 4.906 -6.877 -1.879 1.00 0.00 N ATOM 757 CA LEU A 51 4.989 -5.486 -1.464 1.00 0.00 C ATOM 758 C LEU A 51 6.093 -4.759 -2.230 1.00 0.00 C ATOM 759 O LEU A 51 7.121 -5.351 -2.558 1.00 0.00 O ATOM 760 CB LEU A 51 5.252 -5.407 0.039 1.00 0.00 C ATOM 761 CG LEU A 51 5.562 -4.011 0.576 1.00 0.00 C ATOM 762 CD1 LEU A 51 4.280 -3.223 0.770 1.00 0.00 C ATOM 763 CD2 LEU A 51 6.338 -4.113 1.878 1.00 0.00 C ATOM 0 H LEU A 51 5.746 -7.229 -2.338 1.00 0.00 H new ATOM 0 HA LEU A 51 4.039 -5.000 -1.687 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.379 -5.795 0.565 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.087 -6.065 0.280 1.00 0.00 H new ATOM 0 HG LEU A 51 6.178 -3.481 -0.151 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.517 -2.231 1.153 1.00 0.00 H new ATOM 0 HD12 LEU A 51 3.763 -3.129 -0.185 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.638 -3.742 1.481 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.554 -3.112 2.252 1.00 0.00 H new ATOM 0 HD22 LEU A 51 5.744 -4.655 2.614 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.273 -4.645 1.703 1.00 0.00 H new ATOM 775 N ASN A 52 5.879 -3.476 -2.510 1.00 0.00 N ATOM 776 CA ASN A 52 6.871 -2.685 -3.234 1.00 0.00 C ATOM 777 C ASN A 52 6.790 -1.204 -2.857 1.00 0.00 C ATOM 778 O ASN A 52 5.725 -0.591 -2.927 1.00 0.00 O ATOM 779 CB ASN A 52 6.699 -2.871 -4.749 1.00 0.00 C ATOM 780 CG ASN A 52 5.710 -1.896 -5.368 1.00 0.00 C ATOM 781 OD1 ASN A 52 4.503 -1.843 -4.820 1.00 0.00 O flip ATOM 782 ND2 ASN A 52 6.033 -1.199 -6.330 1.00 0.00 N flip ATOM 0 H ASN A 52 5.035 -2.965 -2.249 1.00 0.00 H new ATOM 0 HA ASN A 52 7.860 -3.043 -2.948 1.00 0.00 H new ATOM 0 HB2 ASN A 52 7.668 -2.752 -5.235 1.00 0.00 H new ATOM 0 HB3 ASN A 52 6.366 -3.890 -4.947 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.973 -1.272 -6.720 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.361 -0.548 -6.737 1.00 0.00 H new ATOM 789 N CYS A 53 7.927 -0.640 -2.458 1.00 0.00 N ATOM 790 CA CYS A 53 7.999 0.760 -2.069 1.00 0.00 C ATOM 791 C CYS A 53 8.203 1.658 -3.285 1.00 0.00 C ATOM 792 O CYS A 53 8.761 1.233 -4.297 1.00 0.00 O ATOM 793 CB CYS A 53 9.144 0.970 -1.078 1.00 0.00 C ATOM 794 SG CYS A 53 9.415 -0.420 0.072 1.00 0.00 S ATOM 0 H CYS A 53 8.815 -1.138 -2.396 1.00 0.00 H new ATOM 0 HA CYS A 53 7.054 1.028 -1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.063 1.147 -1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 53 8.945 1.871 -0.498 1.00 0.00 H new ATOM 799 N CYS A 54 7.750 2.902 -3.174 1.00 0.00 N ATOM 800 CA CYS A 54 7.884 3.868 -4.259 1.00 0.00 C ATOM 801 C CYS A 54 7.748 5.282 -3.748 1.00 0.00 C ATOM 802 O CYS A 54 7.183 5.534 -2.683 1.00 0.00 O ATOM 803 CB CYS A 54 6.854 3.608 -5.357 1.00 0.00 C ATOM 804 SG CYS A 54 5.199 3.158 -4.740 1.00 0.00 S ATOM 0 H CYS A 54 7.286 3.266 -2.342 1.00 0.00 H new ATOM 0 HA CYS A 54 8.881 3.747 -4.682 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.768 4.500 -5.977 1.00 0.00 H new ATOM 0 HB3 CYS A 54 7.220 2.807 -6.000 1.00 0.00 H new ATOM 809 N ARG A 55 8.309 6.194 -4.514 1.00 0.00 N ATOM 810 CA ARG A 55 8.310 7.592 -4.169 1.00 0.00 C ATOM 811 C ARG A 55 7.641 8.430 -5.257 1.00 0.00 C ATOM 812 O ARG A 55 8.068 9.549 -5.542 1.00 0.00 O ATOM 813 CB ARG A 55 9.754 8.037 -3.961 1.00 0.00 C ATOM 814 CG ARG A 55 10.781 6.922 -4.104 1.00 0.00 C ATOM 815 CD ARG A 55 12.199 7.460 -4.017 1.00 0.00 C ATOM 816 NE ARG A 55 12.500 8.350 -5.129 1.00 0.00 N ATOM 817 CZ ARG A 55 13.671 8.961 -5.299 1.00 0.00 C ATOM 818 NH1 ARG A 55 14.655 8.777 -4.428 1.00 0.00 N ATOM 819 NH2 ARG A 55 13.858 9.758 -6.341 1.00 0.00 N ATOM 0 H ARG A 55 8.777 5.982 -5.395 1.00 0.00 H new ATOM 0 HA ARG A 55 7.739 7.739 -3.252 1.00 0.00 H new ATOM 0 HB2 ARG A 55 9.986 8.823 -4.679 1.00 0.00 H new ATOM 0 HB3 ARG A 55 9.847 8.475 -2.967 1.00 0.00 H new ATOM 0 HG2 ARG A 55 10.624 6.178 -3.323 1.00 0.00 H new ATOM 0 HG3 ARG A 55 10.640 6.416 -5.059 1.00 0.00 H new ATOM 0 HD2 ARG A 55 12.330 7.994 -3.076 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.905 6.630 -4.013 1.00 0.00 H new ATOM 0 HE ARG A 55 11.769 8.516 -5.821 1.00 0.00 H new ATOM 0 HH11 ARG A 55 14.516 8.165 -3.624 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.550 9.247 -4.563 1.00 0.00 H new ATOM 0 HH21 ARG A 55 13.105 9.904 -7.013 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.755 10.226 -6.471 1.00 0.00 H new ATOM 833 N THR A 56 6.591 7.881 -5.861 1.00 0.00 N ATOM 834 CA THR A 56 5.865 8.581 -6.915 1.00 0.00 C ATOM 835 C THR A 56 4.436 8.893 -6.480 1.00 0.00 C ATOM 836 O THR A 56 3.879 8.215 -5.616 1.00 0.00 O ATOM 837 CB THR A 56 5.851 7.745 -8.198 1.00 0.00 C ATOM 838 OG1 THR A 56 6.788 6.686 -8.119 1.00 0.00 O ATOM 839 CG2 THR A 56 6.173 8.550 -9.439 1.00 0.00 C ATOM 0 H THR A 56 6.225 6.955 -5.639 1.00 0.00 H new ATOM 0 HA THR A 56 6.378 9.523 -7.110 1.00 0.00 H new ATOM 0 HB THR A 56 4.833 7.365 -8.283 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.762 6.163 -8.948 1.00 0.00 H new ATOM 0 HG21 THR A 56 6.146 7.898 -10.312 1.00 0.00 H new ATOM 0 HG22 THR A 56 5.438 9.346 -9.557 1.00 0.00 H new ATOM 0 HG23 THR A 56 7.167 8.986 -9.342 1.00 0.00 H new ATOM 847 N ASP A 57 3.851 9.923 -7.082 1.00 0.00 N ATOM 848 CA ASP A 57 2.488 10.326 -6.756 1.00 0.00 C ATOM 849 C ASP A 57 1.496 9.219 -7.098 1.00 0.00 C ATOM 850 O ASP A 57 1.392 8.799 -8.251 1.00 0.00 O ATOM 851 CB ASP A 57 2.121 11.608 -7.508 1.00 0.00 C ATOM 852 CG ASP A 57 2.234 12.841 -6.632 1.00 0.00 C ATOM 853 OD1 ASP A 57 1.377 13.016 -5.740 1.00 0.00 O ATOM 854 OD2 ASP A 57 3.179 13.631 -6.839 1.00 0.00 O ATOM 0 H ASP A 57 4.300 10.494 -7.798 1.00 0.00 H new ATOM 0 HA ASP A 57 2.437 10.514 -5.684 1.00 0.00 H new ATOM 0 HB2 ASP A 57 2.774 11.719 -8.373 1.00 0.00 H new ATOM 0 HB3 ASP A 57 1.102 11.526 -7.886 1.00 0.00 H new ATOM 859 N ARG A 58 0.767 8.750 -6.089 1.00 0.00 N ATOM 860 CA ARG A 58 -0.218 7.692 -6.284 1.00 0.00 C ATOM 861 C ARG A 58 0.433 6.443 -6.871 1.00 0.00 C ATOM 862 O ARG A 58 -0.198 5.692 -7.615 1.00 0.00 O ATOM 863 CB ARG A 58 -1.342 8.178 -7.202 1.00 0.00 C ATOM 864 CG ARG A 58 -2.074 9.399 -6.672 1.00 0.00 C ATOM 865 CD ARG A 58 -3.221 9.800 -7.584 1.00 0.00 C ATOM 866 NE ARG A 58 -3.479 11.238 -7.540 1.00 0.00 N ATOM 867 CZ ARG A 58 -2.728 12.145 -8.161 1.00 0.00 C ATOM 868 NH1 ARG A 58 -1.676 11.769 -8.876 1.00 0.00 N ATOM 869 NH2 ARG A 58 -3.032 13.432 -8.068 1.00 0.00 N ATOM 0 H ARG A 58 0.840 9.086 -5.129 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.638 7.436 -5.311 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.925 8.412 -8.181 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.058 7.369 -7.345 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.458 9.189 -5.674 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.376 10.230 -6.577 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.991 9.504 -8.608 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.122 9.261 -7.292 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.281 11.566 -7.002 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -1.438 10.780 -8.952 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.105 12.469 -9.349 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.841 13.727 -7.521 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -2.457 14.127 -8.544 1.00 0.00 H new ATOM 883 N CYS A 59 1.701 6.231 -6.534 1.00 0.00 N ATOM 884 CA CYS A 59 2.445 5.082 -7.025 1.00 0.00 C ATOM 885 C CYS A 59 1.838 3.773 -6.523 1.00 0.00 C ATOM 886 O CYS A 59 2.003 2.723 -7.146 1.00 0.00 O ATOM 887 CB CYS A 59 3.905 5.187 -6.586 1.00 0.00 C ATOM 888 SG CYS A 59 4.174 4.909 -4.803 1.00 0.00 S ATOM 0 H CYS A 59 2.235 6.845 -5.919 1.00 0.00 H new ATOM 0 HA CYS A 59 2.392 5.080 -8.114 1.00 0.00 H new ATOM 0 HB2 CYS A 59 4.494 4.462 -7.148 1.00 0.00 H new ATOM 0 HB3 CYS A 59 4.281 6.176 -6.849 1.00 0.00 H new ATOM 893 N ASN A 60 1.144 3.840 -5.391 1.00 0.00 N ATOM 894 CA ASN A 60 0.522 2.657 -4.806 1.00 0.00 C ATOM 895 C ASN A 60 -0.982 2.630 -5.071 1.00 0.00 C ATOM 896 O ASN A 60 -1.719 1.884 -4.426 1.00 0.00 O ATOM 897 CB ASN A 60 0.789 2.616 -3.300 1.00 0.00 C ATOM 898 CG ASN A 60 0.242 3.835 -2.584 1.00 0.00 C ATOM 899 OD1 ASN A 60 -0.704 4.471 -3.050 1.00 0.00 O ATOM 900 ND2 ASN A 60 0.836 4.169 -1.444 1.00 0.00 N ATOM 0 H ASN A 60 0.998 4.699 -4.861 1.00 0.00 H new ATOM 0 HA ASN A 60 0.962 1.778 -5.276 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.339 1.717 -2.878 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.863 2.547 -3.126 1.00 0.00 H new ATOM 0 HD21 ASN A 60 0.511 4.981 -0.918 1.00 0.00 H new ATOM 0 HD22 ASN A 60 1.617 3.614 -1.094 1.00 0.00 H new ATOM 907 N ASN A 61 -1.436 3.444 -6.019 1.00 0.00 N ATOM 908 CA ASN A 61 -2.847 3.507 -6.360 1.00 0.00 C ATOM 909 C ASN A 61 -3.326 2.183 -6.948 1.00 0.00 C ATOM 910 O ASN A 61 -2.608 1.621 -7.801 1.00 0.00 O ATOM 911 CB ASN A 61 -3.089 4.642 -7.353 1.00 0.00 C ATOM 912 CG ASN A 61 -2.384 4.419 -8.676 1.00 0.00 C ATOM 913 OD1 ASN A 61 -1.421 3.656 -8.759 1.00 0.00 O ATOM 914 ND2 ASN A 61 -2.860 5.085 -9.721 1.00 0.00 N ATOM 915 OXT ASN A 61 -4.415 1.719 -6.549 1.00 0.00 O ATOM 0 H ASN A 61 -0.843 4.069 -6.564 1.00 0.00 H new ATOM 0 HA ASN A 61 -3.414 3.698 -5.449 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.160 4.744 -7.529 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -2.747 5.581 -6.917 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -2.426 4.974 -10.637 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -3.660 5.707 -9.608 1.00 0.00 H new