USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 458 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 Single : A 1 ARG N :NH3+ 177:sc= -0.427 (180deg=-0.444) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -22.4! C(o=-22!,f=-38!) USER MOD Single : A 8 HIS : no HD1:sc= -14.6! C(o=-15!,f=-12!) USER MOD Single : A 10 THR OG1 : rot -90:sc= -5.14! USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -2.16! C(o=-2.2!,f=-5.8!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 50:sc= 0.802 USER MOD Single : A 27 ASN : amide:sc= -0.603 K(o=-0.6,f=-3.5!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.34 K(o=-0.34,f=-2.9!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0931 USER MOD Single : A 52 THR OG1 : rot 72:sc= 0.247 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 ASN : amide:sc= -4.08! C(o=-4.1!,f=-12!) USER MOD Single : A 64 THR OG1 : rot 180:sc= -1.23! USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.364 13.465 -1.156 1.00 0.00 N ATOM 2 CA ARG A 1 2.586 12.888 -0.522 1.00 0.00 C ATOM 3 C ARG A 1 2.233 12.302 0.847 1.00 0.00 C ATOM 4 O ARG A 1 2.486 12.902 1.873 1.00 0.00 O ATOM 5 CB ARG A 1 3.639 13.986 -0.352 1.00 0.00 C ATOM 6 CG ARG A 1 4.897 13.613 -1.139 1.00 0.00 C ATOM 7 CD ARG A 1 5.649 14.885 -1.535 1.00 0.00 C ATOM 8 NE ARG A 1 7.097 14.725 -1.223 1.00 0.00 N ATOM 9 CZ ARG A 1 7.834 15.777 -0.991 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.485 16.938 -1.473 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.922 15.667 -0.277 1.00 0.00 N ATOM 0 H1 ARG A 1 1.619 13.907 -2.063 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.669 12.709 -1.322 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.951 14.182 -0.526 1.00 0.00 H new ATOM 0 HA ARG A 1 2.982 12.097 -1.159 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.246 14.939 -0.705 1.00 0.00 H new ATOM 0 HB3 ARG A 1 3.881 14.112 0.703 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.539 12.972 -0.535 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.626 13.046 -2.030 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.515 15.083 -2.599 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.243 15.742 -0.998 1.00 0.00 H new ATOM 0 HE ARG A 1 7.512 13.794 -1.191 1.00 0.00 H new ATOM 0 HH11 ARG A 1 6.636 17.024 -2.031 1.00 0.00 H new ATOM 0 HH12 ARG A 1 8.061 17.760 -1.291 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.196 14.759 0.099 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.498 16.489 -0.096 1.00 0.00 H new ATOM 27 N GLU A 2 1.653 11.131 0.873 1.00 0.00 N ATOM 28 CA GLU A 2 1.291 10.506 2.178 1.00 0.00 C ATOM 29 C GLU A 2 1.791 9.063 2.206 1.00 0.00 C ATOM 30 O GLU A 2 1.094 8.156 2.614 1.00 0.00 O ATOM 31 CB GLU A 2 -0.229 10.530 2.356 1.00 0.00 C ATOM 32 CG GLU A 2 -0.660 11.900 2.887 1.00 0.00 C ATOM 33 CD GLU A 2 -2.116 12.161 2.500 1.00 0.00 C ATOM 34 OE1 GLU A 2 -2.913 11.243 2.612 1.00 0.00 O ATOM 35 OE2 GLU A 2 -2.411 13.275 2.097 1.00 0.00 O ATOM 0 H GLU A 2 1.415 10.581 0.048 1.00 0.00 H new ATOM 0 HA GLU A 2 1.755 11.066 2.990 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.720 10.326 1.405 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.537 9.747 3.048 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.549 11.933 3.971 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.018 12.679 2.477 1.00 0.00 H new ATOM 42 N CYS A 3 3.001 8.860 1.780 1.00 0.00 N ATOM 43 CA CYS A 3 3.594 7.490 1.763 1.00 0.00 C ATOM 44 C CYS A 3 5.107 7.626 1.638 1.00 0.00 C ATOM 45 O CYS A 3 5.869 6.963 2.312 1.00 0.00 O ATOM 46 CB CYS A 3 3.061 6.719 0.558 1.00 0.00 C ATOM 47 SG CYS A 3 1.414 6.050 0.924 1.00 0.00 S ATOM 0 H CYS A 3 3.619 9.595 1.436 1.00 0.00 H new ATOM 0 HA CYS A 3 3.332 6.957 2.677 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.010 7.376 -0.310 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.743 5.908 0.305 1.00 0.00 H new ATOM 52 N TYR A 4 5.531 8.515 0.790 1.00 0.00 N ATOM 53 CA TYR A 4 6.987 8.769 0.590 1.00 0.00 C ATOM 54 C TYR A 4 7.759 7.464 0.421 1.00 0.00 C ATOM 55 O TYR A 4 8.020 7.041 -0.688 1.00 0.00 O ATOM 56 CB TYR A 4 7.552 9.562 1.778 1.00 0.00 C ATOM 57 CG TYR A 4 6.528 9.627 2.905 1.00 0.00 C ATOM 58 CD1 TYR A 4 5.421 10.480 2.798 1.00 0.00 C ATOM 59 CD2 TYR A 4 6.692 8.834 4.049 1.00 0.00 C ATOM 60 CE1 TYR A 4 4.480 10.541 3.834 1.00 0.00 C ATOM 61 CE2 TYR A 4 5.751 8.894 5.085 1.00 0.00 C ATOM 62 CZ TYR A 4 4.645 9.748 4.978 1.00 0.00 C ATOM 63 OH TYR A 4 3.717 9.807 5.998 1.00 0.00 O ATOM 0 H TYR A 4 4.918 9.091 0.213 1.00 0.00 H new ATOM 0 HA TYR A 4 7.104 9.353 -0.323 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.468 9.091 2.136 1.00 0.00 H new ATOM 0 HB3 TYR A 4 7.816 10.570 1.459 1.00 0.00 H new ATOM 0 HD1 TYR A 4 5.293 11.091 1.916 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.545 8.176 4.132 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.628 11.199 3.751 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.878 8.282 5.966 1.00 0.00 H new ATOM 0 HH TYR A 4 3.980 9.194 6.716 1.00 0.00 H new ATOM 73 N LEU A 5 8.153 6.823 1.485 1.00 0.00 N ATOM 74 CA LEU A 5 8.919 5.580 1.311 1.00 0.00 C ATOM 75 C LEU A 5 8.445 4.458 2.239 1.00 0.00 C ATOM 76 O LEU A 5 8.296 3.328 1.816 1.00 0.00 O ATOM 77 CB LEU A 5 10.381 5.841 1.572 1.00 0.00 C ATOM 78 CG LEU A 5 10.994 6.568 0.375 1.00 0.00 C ATOM 79 CD1 LEU A 5 12.195 7.394 0.838 1.00 0.00 C ATOM 80 CD2 LEU A 5 11.449 5.543 -0.666 1.00 0.00 C ATOM 0 H LEU A 5 7.977 7.107 2.449 1.00 0.00 H new ATOM 0 HA LEU A 5 8.760 5.253 0.284 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.498 6.442 2.474 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.903 4.900 1.745 1.00 0.00 H new ATOM 0 HG LEU A 5 10.249 7.229 -0.068 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.631 7.912 -0.016 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.870 8.125 1.578 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.941 6.735 1.282 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.886 6.061 -1.520 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.193 4.881 -0.223 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.592 4.956 -0.997 1.00 0.00 H new ATOM 92 N ASN A 6 8.238 4.731 3.497 1.00 0.00 N ATOM 93 CA ASN A 6 7.809 3.641 4.421 1.00 0.00 C ATOM 94 C ASN A 6 8.730 2.433 4.196 1.00 0.00 C ATOM 95 O ASN A 6 9.683 2.524 3.449 1.00 0.00 O ATOM 96 CB ASN A 6 6.325 3.295 4.156 1.00 0.00 C ATOM 97 CG ASN A 6 6.164 2.197 3.083 1.00 0.00 C ATOM 98 OD1 ASN A 6 6.864 1.207 3.076 1.00 0.00 O ATOM 99 ND2 ASN A 6 5.237 2.330 2.174 1.00 0.00 N ATOM 0 H ASN A 6 8.345 5.651 3.923 1.00 0.00 H new ATOM 0 HA ASN A 6 7.889 3.952 5.463 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.860 2.964 5.084 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.796 4.193 3.837 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.108 1.605 1.468 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.642 3.158 2.170 1.00 0.00 H new ATOM 106 N PRO A 7 8.435 1.339 4.849 1.00 0.00 N ATOM 107 CA PRO A 7 9.236 0.111 4.722 1.00 0.00 C ATOM 108 C PRO A 7 8.834 -0.667 3.460 1.00 0.00 C ATOM 109 O PRO A 7 8.541 -1.843 3.522 1.00 0.00 O ATOM 110 CB PRO A 7 8.878 -0.677 5.984 1.00 0.00 C ATOM 111 CG PRO A 7 7.502 -0.145 6.457 1.00 0.00 C ATOM 112 CD PRO A 7 7.293 1.221 5.775 1.00 0.00 C ATOM 0 HA PRO A 7 10.305 0.303 4.630 1.00 0.00 H new ATOM 0 HB2 PRO A 7 8.830 -1.745 5.774 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.634 -0.538 6.756 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.706 -0.838 6.186 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.480 -0.043 7.542 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.343 1.260 5.243 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.284 2.033 6.503 1.00 0.00 H new ATOM 120 N HIS A 8 8.816 -0.024 2.318 1.00 0.00 N ATOM 121 CA HIS A 8 8.429 -0.743 1.065 1.00 0.00 C ATOM 122 C HIS A 8 8.669 0.157 -0.156 1.00 0.00 C ATOM 123 O HIS A 8 9.303 1.190 -0.066 1.00 0.00 O ATOM 124 CB HIS A 8 6.948 -1.126 1.142 1.00 0.00 C ATOM 125 CG HIS A 8 6.816 -2.509 1.722 1.00 0.00 C ATOM 126 ND1 HIS A 8 5.634 -2.965 2.290 1.00 0.00 N ATOM 127 CD2 HIS A 8 7.704 -3.553 1.819 1.00 0.00 C ATOM 128 CE1 HIS A 8 5.842 -4.231 2.698 1.00 0.00 C ATOM 129 NE2 HIS A 8 7.087 -4.638 2.437 1.00 0.00 N ATOM 0 H HIS A 8 9.051 0.961 2.200 1.00 0.00 H new ATOM 0 HA HIS A 8 9.037 -1.642 0.963 1.00 0.00 H new ATOM 0 HB2 HIS A 8 6.408 -0.408 1.759 1.00 0.00 H new ATOM 0 HB3 HIS A 8 6.501 -1.093 0.149 1.00 0.00 H new ATOM 0 HD2 HIS A 8 8.726 -3.535 1.469 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.093 -4.843 3.178 1.00 0.00 H new ATOM 0 HE2 HIS A 8 7.498 -5.548 2.646 1.00 0.00 H new ATOM 137 N ASP A 9 8.171 -0.238 -1.303 1.00 0.00 N ATOM 138 CA ASP A 9 8.374 0.579 -2.542 1.00 0.00 C ATOM 139 C ASP A 9 7.754 1.967 -2.361 1.00 0.00 C ATOM 140 O ASP A 9 8.344 2.970 -2.712 1.00 0.00 O ATOM 141 CB ASP A 9 7.712 -0.121 -3.730 1.00 0.00 C ATOM 142 CG ASP A 9 8.147 -1.588 -3.767 1.00 0.00 C ATOM 143 OD1 ASP A 9 7.592 -2.369 -3.013 1.00 0.00 O ATOM 144 OD2 ASP A 9 9.028 -1.904 -4.550 1.00 0.00 O ATOM 0 H ASP A 9 7.631 -1.093 -1.435 1.00 0.00 H new ATOM 0 HA ASP A 9 9.443 0.685 -2.727 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.627 -0.055 -3.646 1.00 0.00 H new ATOM 0 HB3 ASP A 9 7.991 0.375 -4.659 1.00 0.00 H new ATOM 149 N THR A 10 6.576 2.036 -1.800 1.00 0.00 N ATOM 150 CA THR A 10 5.917 3.358 -1.573 1.00 0.00 C ATOM 151 C THR A 10 5.587 4.043 -2.903 1.00 0.00 C ATOM 152 O THR A 10 5.816 3.511 -3.971 1.00 0.00 O ATOM 153 CB THR A 10 6.840 4.270 -0.752 1.00 0.00 C ATOM 154 OG1 THR A 10 8.060 3.593 -0.487 1.00 0.00 O ATOM 155 CG2 THR A 10 6.165 4.619 0.567 1.00 0.00 C ATOM 0 H THR A 10 6.037 1.228 -1.487 1.00 0.00 H new ATOM 0 HA THR A 10 4.989 3.182 -1.028 1.00 0.00 H new ATOM 0 HB THR A 10 7.041 5.182 -1.314 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.981 3.093 0.352 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.820 5.266 1.151 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.226 5.136 0.370 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.966 3.705 1.127 1.00 0.00 H new ATOM 163 N GLN A 11 5.046 5.230 -2.825 1.00 0.00 N ATOM 164 CA GLN A 11 4.681 5.992 -4.049 1.00 0.00 C ATOM 165 C GLN A 11 3.757 7.147 -3.630 1.00 0.00 C ATOM 166 O GLN A 11 2.548 7.046 -3.686 1.00 0.00 O ATOM 167 CB GLN A 11 3.978 5.061 -5.047 1.00 0.00 C ATOM 168 CG GLN A 11 3.090 5.874 -5.995 1.00 0.00 C ATOM 169 CD GLN A 11 3.182 5.293 -7.407 1.00 0.00 C ATOM 170 OE1 GLN A 11 4.020 5.695 -8.188 1.00 0.00 O ATOM 171 NE2 GLN A 11 2.350 4.354 -7.768 1.00 0.00 N ATOM 0 H GLN A 11 4.839 5.709 -1.949 1.00 0.00 H new ATOM 0 HA GLN A 11 5.570 6.393 -4.536 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.719 4.504 -5.620 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.375 4.329 -4.510 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.057 5.854 -5.649 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.404 6.918 -5.999 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.646 4.016 -7.112 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.404 3.958 -8.706 1.00 0.00 H new ATOM 180 N THR A 12 4.338 8.228 -3.183 1.00 0.00 N ATOM 181 CA THR A 12 3.549 9.403 -2.717 1.00 0.00 C ATOM 182 C THR A 12 2.302 9.634 -3.577 1.00 0.00 C ATOM 183 O THR A 12 2.163 9.110 -4.664 1.00 0.00 O ATOM 184 CB THR A 12 4.431 10.651 -2.786 1.00 0.00 C ATOM 185 OG1 THR A 12 5.128 10.668 -4.022 1.00 0.00 O ATOM 186 CG2 THR A 12 5.432 10.634 -1.631 1.00 0.00 C ATOM 0 H THR A 12 5.349 8.347 -3.120 1.00 0.00 H new ATOM 0 HA THR A 12 3.224 9.205 -1.696 1.00 0.00 H new ATOM 0 HB THR A 12 3.808 11.542 -2.709 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.692 11.468 -4.068 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.060 11.523 -1.681 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.894 10.622 -0.683 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.057 9.744 -1.704 1.00 0.00 H new ATOM 194 N CYS A 13 1.403 10.449 -3.083 1.00 0.00 N ATOM 195 CA CYS A 13 0.159 10.774 -3.836 1.00 0.00 C ATOM 196 C CYS A 13 -0.034 12.296 -3.832 1.00 0.00 C ATOM 197 O CYS A 13 -1.039 12.791 -3.367 1.00 0.00 O ATOM 198 CB CYS A 13 -1.040 10.113 -3.145 1.00 0.00 C ATOM 199 SG CYS A 13 -2.581 10.630 -3.952 1.00 0.00 S ATOM 0 H CYS A 13 1.483 10.908 -2.176 1.00 0.00 H new ATOM 0 HA CYS A 13 0.237 10.408 -4.860 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.943 9.028 -3.188 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.061 10.389 -2.091 1.00 0.00 H new ATOM 204 N PRO A 14 0.946 12.998 -4.345 1.00 0.00 N ATOM 205 CA PRO A 14 0.914 14.469 -4.405 1.00 0.00 C ATOM 206 C PRO A 14 -0.018 14.943 -5.524 1.00 0.00 C ATOM 207 O PRO A 14 -0.837 15.819 -5.331 1.00 0.00 O ATOM 208 CB PRO A 14 2.368 14.850 -4.703 1.00 0.00 C ATOM 209 CG PRO A 14 3.019 13.605 -5.347 1.00 0.00 C ATOM 210 CD PRO A 14 2.172 12.396 -4.911 1.00 0.00 C ATOM 0 HA PRO A 14 0.539 14.926 -3.489 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.416 15.706 -5.376 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.891 15.134 -3.790 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.037 13.695 -6.433 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.052 13.494 -5.019 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.943 11.745 -5.755 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.695 11.789 -4.172 1.00 0.00 H new ATOM 218 N SER A 15 0.100 14.373 -6.693 1.00 0.00 N ATOM 219 CA SER A 15 -0.781 14.796 -7.819 1.00 0.00 C ATOM 220 C SER A 15 -1.901 13.773 -8.009 1.00 0.00 C ATOM 221 O SER A 15 -1.961 12.770 -7.327 1.00 0.00 O ATOM 222 CB SER A 15 0.043 14.890 -9.104 1.00 0.00 C ATOM 223 OG SER A 15 -0.350 16.049 -9.830 1.00 0.00 O ATOM 0 H SER A 15 0.767 13.634 -6.916 1.00 0.00 H new ATOM 0 HA SER A 15 -1.215 15.770 -7.590 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.106 14.939 -8.866 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.107 13.998 -9.712 1.00 0.00 H new ATOM 0 HG SER A 15 0.177 16.114 -10.654 1.00 0.00 H new ATOM 229 N GLY A 16 -2.791 14.020 -8.934 1.00 0.00 N ATOM 230 CA GLY A 16 -3.910 13.063 -9.171 1.00 0.00 C ATOM 231 C GLY A 16 -4.877 13.106 -7.987 1.00 0.00 C ATOM 232 O GLY A 16 -5.874 13.801 -8.013 1.00 0.00 O ATOM 0 H GLY A 16 -2.791 14.844 -9.536 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.434 13.320 -10.092 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.519 12.054 -9.298 1.00 0.00 H new ATOM 236 N GLN A 17 -4.592 12.369 -6.949 1.00 0.00 N ATOM 237 CA GLN A 17 -5.494 12.370 -5.765 1.00 0.00 C ATOM 238 C GLN A 17 -4.722 12.877 -4.545 1.00 0.00 C ATOM 239 O GLN A 17 -3.697 13.516 -4.671 1.00 0.00 O ATOM 240 CB GLN A 17 -5.989 10.946 -5.507 1.00 0.00 C ATOM 241 CG GLN A 17 -6.310 10.268 -6.840 1.00 0.00 C ATOM 242 CD GLN A 17 -7.332 11.107 -7.608 1.00 0.00 C ATOM 243 OE1 GLN A 17 -7.888 12.046 -7.074 1.00 0.00 O ATOM 244 NE2 GLN A 17 -7.605 10.806 -8.848 1.00 0.00 N ATOM 0 H GLN A 17 -3.773 11.766 -6.870 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.348 13.022 -5.950 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.229 10.377 -4.971 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.877 10.967 -4.875 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.401 10.154 -7.430 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.704 9.267 -6.665 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.138 10.018 -9.296 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.285 11.359 -9.369 1.00 0.00 H new ATOM 253 N GLU A 18 -5.205 12.598 -3.366 1.00 0.00 N ATOM 254 CA GLU A 18 -4.496 13.065 -2.143 1.00 0.00 C ATOM 255 C GLU A 18 -4.558 11.970 -1.075 1.00 0.00 C ATOM 256 O GLU A 18 -4.267 12.199 0.082 1.00 0.00 O ATOM 257 CB GLU A 18 -5.167 14.336 -1.619 1.00 0.00 C ATOM 258 CG GLU A 18 -6.659 14.074 -1.399 1.00 0.00 C ATOM 259 CD GLU A 18 -7.450 14.575 -2.608 1.00 0.00 C ATOM 260 OE1 GLU A 18 -7.032 14.300 -3.720 1.00 0.00 O ATOM 261 OE2 GLU A 18 -8.462 15.225 -2.402 1.00 0.00 O ATOM 0 H GLU A 18 -6.059 12.067 -3.197 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.455 13.281 -2.381 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.700 14.647 -0.684 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.031 15.151 -2.330 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -6.834 13.008 -1.253 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.998 14.579 -0.495 1.00 0.00 H new ATOM 268 N ILE A 19 -4.941 10.783 -1.459 1.00 0.00 N ATOM 269 CA ILE A 19 -5.028 9.667 -0.479 1.00 0.00 C ATOM 270 C ILE A 19 -3.909 8.675 -0.743 1.00 0.00 C ATOM 271 O ILE A 19 -3.309 8.656 -1.797 1.00 0.00 O ATOM 272 CB ILE A 19 -6.374 8.967 -0.644 1.00 0.00 C ATOM 273 CG1 ILE A 19 -7.478 10.042 -0.763 1.00 0.00 C ATOM 274 CG2 ILE A 19 -6.618 8.038 0.553 1.00 0.00 C ATOM 275 CD1 ILE A 19 -8.471 9.964 0.407 1.00 0.00 C ATOM 0 H ILE A 19 -5.199 10.538 -2.415 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.935 10.057 0.535 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.384 8.356 -1.547 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.022 11.032 -0.789 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.013 9.913 -1.704 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.579 7.538 0.435 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.825 7.292 0.602 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.624 8.623 1.473 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.233 10.735 0.290 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.946 8.983 0.416 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.940 10.119 1.346 1.00 0.00 H new ATOM 287 N CYS A 20 -3.629 7.847 0.211 1.00 0.00 N ATOM 288 CA CYS A 20 -2.553 6.838 0.025 1.00 0.00 C ATOM 289 C CYS A 20 -3.139 5.442 0.236 1.00 0.00 C ATOM 290 O CYS A 20 -3.713 5.146 1.263 1.00 0.00 O ATOM 291 CB CYS A 20 -1.432 7.086 1.039 1.00 0.00 C ATOM 292 SG CYS A 20 0.123 7.406 0.162 1.00 0.00 S ATOM 0 H CYS A 20 -4.098 7.821 1.117 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.144 6.917 -0.982 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.684 7.935 1.674 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.321 6.221 1.692 1.00 0.00 H new ATOM 297 N TYR A 21 -3.000 4.573 -0.718 1.00 0.00 N ATOM 298 CA TYR A 21 -3.550 3.206 -0.531 1.00 0.00 C ATOM 299 C TYR A 21 -2.396 2.275 -0.183 1.00 0.00 C ATOM 300 O TYR A 21 -1.250 2.567 -0.463 1.00 0.00 O ATOM 301 CB TYR A 21 -4.254 2.736 -1.810 1.00 0.00 C ATOM 302 CG TYR A 21 -3.235 2.266 -2.820 1.00 0.00 C ATOM 303 CD1 TYR A 21 -2.599 3.193 -3.654 1.00 0.00 C ATOM 304 CD2 TYR A 21 -2.926 0.902 -2.924 1.00 0.00 C ATOM 305 CE1 TYR A 21 -1.653 2.761 -4.592 1.00 0.00 C ATOM 306 CE2 TYR A 21 -1.979 0.469 -3.862 1.00 0.00 C ATOM 307 CZ TYR A 21 -1.343 1.398 -4.695 1.00 0.00 C ATOM 308 OH TYR A 21 -0.411 0.972 -5.619 1.00 0.00 O ATOM 0 H TYR A 21 -2.535 4.745 -1.610 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.286 3.203 0.273 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.946 1.927 -1.577 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.845 3.550 -2.230 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.838 4.243 -3.574 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.417 0.186 -2.282 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.163 3.477 -5.235 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.740 -0.581 -3.942 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.313 -0.001 -5.560 1.00 0.00 H new ATOM 318 N VAL A 22 -2.673 1.168 0.432 1.00 0.00 N ATOM 319 CA VAL A 22 -1.565 0.249 0.795 1.00 0.00 C ATOM 320 C VAL A 22 -1.894 -1.164 0.309 1.00 0.00 C ATOM 321 O VAL A 22 -2.734 -1.845 0.860 1.00 0.00 O ATOM 322 CB VAL A 22 -1.376 0.266 2.318 1.00 0.00 C ATOM 323 CG1 VAL A 22 -1.324 1.719 2.817 1.00 0.00 C ATOM 324 CG2 VAL A 22 -2.545 -0.452 2.988 1.00 0.00 C ATOM 0 H VAL A 22 -3.608 0.859 0.698 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.639 0.573 0.320 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.443 -0.240 2.568 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.190 1.728 3.899 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.490 2.237 2.344 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.256 2.224 2.563 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.409 -0.439 4.069 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.477 0.054 2.733 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.586 -1.484 2.640 1.00 0.00 H new ATOM 334 N LYS A 23 -1.232 -1.610 -0.727 1.00 0.00 N ATOM 335 CA LYS A 23 -1.500 -2.976 -1.258 1.00 0.00 C ATOM 336 C LYS A 23 -0.424 -3.924 -0.739 1.00 0.00 C ATOM 337 O LYS A 23 0.757 -3.654 -0.846 1.00 0.00 O ATOM 338 CB LYS A 23 -1.472 -2.949 -2.788 1.00 0.00 C ATOM 339 CG LYS A 23 -1.893 -4.316 -3.330 1.00 0.00 C ATOM 340 CD LYS A 23 -1.408 -4.465 -4.774 1.00 0.00 C ATOM 341 CE LYS A 23 -2.552 -4.135 -5.733 1.00 0.00 C ATOM 342 NZ LYS A 23 -2.039 -3.280 -6.840 1.00 0.00 N ATOM 0 H LYS A 23 -0.516 -1.084 -1.228 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.482 -3.316 -0.929 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.143 -2.176 -3.161 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.471 -2.699 -3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.474 -5.109 -2.711 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.977 -4.418 -3.287 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.564 -3.800 -4.956 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.056 -5.482 -4.947 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.980 -5.053 -6.136 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.350 -3.619 -5.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.816 -3.055 -7.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.651 -2.399 -6.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.291 -3.789 -7.354 1.00 0.00 H new ATOM 356 N SER A 24 -0.814 -5.022 -0.156 1.00 0.00 N ATOM 357 CA SER A 24 0.200 -5.962 0.387 1.00 0.00 C ATOM 358 C SER A 24 -0.131 -7.406 -0.001 1.00 0.00 C ATOM 359 O SER A 24 -1.080 -7.986 0.484 1.00 0.00 O ATOM 360 CB SER A 24 0.224 -5.840 1.911 1.00 0.00 C ATOM 361 OG SER A 24 -0.945 -5.158 2.346 1.00 0.00 O ATOM 0 H SER A 24 -1.786 -5.307 -0.033 1.00 0.00 H new ATOM 0 HA SER A 24 1.175 -5.708 -0.030 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.272 -6.829 2.366 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.115 -5.299 2.230 1.00 0.00 H new ATOM 0 HG SER A 24 -1.734 -5.565 1.932 1.00 0.00 H new ATOM 367 N TRP A 25 0.651 -7.988 -0.868 1.00 0.00 N ATOM 368 CA TRP A 25 0.390 -9.401 -1.282 1.00 0.00 C ATOM 369 C TRP A 25 1.715 -10.163 -1.410 1.00 0.00 C ATOM 370 O TRP A 25 2.748 -9.596 -1.702 1.00 0.00 O ATOM 371 CB TRP A 25 -0.292 -9.402 -2.638 1.00 0.00 C ATOM 372 CG TRP A 25 0.640 -8.801 -3.620 1.00 0.00 C ATOM 373 CD1 TRP A 25 1.378 -9.465 -4.532 1.00 0.00 C ATOM 374 CD2 TRP A 25 0.960 -7.412 -3.764 1.00 0.00 C ATOM 375 NE1 TRP A 25 2.111 -8.545 -5.264 1.00 0.00 N ATOM 376 CE2 TRP A 25 1.887 -7.256 -4.818 1.00 0.00 C ATOM 377 CE3 TRP A 25 0.518 -6.282 -3.083 1.00 0.00 C ATOM 378 CZ2 TRP A 25 2.359 -5.994 -5.182 1.00 0.00 C ATOM 379 CZ3 TRP A 25 0.985 -5.024 -3.430 1.00 0.00 C ATOM 380 CH2 TRP A 25 1.906 -4.868 -4.481 1.00 0.00 C ATOM 0 H TRP A 25 1.459 -7.549 -1.309 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.240 -9.880 -0.533 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.552 -10.419 -2.933 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -1.221 -8.834 -2.598 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.395 -10.536 -4.669 1.00 0.00 H new ATOM 0 HE1 TRP A 25 2.736 -8.788 -6.033 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.194 -6.386 -2.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 3.064 -5.887 -5.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.639 -4.156 -2.889 1.00 0.00 H new ATOM 0 HH2 TRP A 25 2.263 -3.884 -4.747 1.00 0.00 H new ATOM 391 N CYS A 26 1.682 -11.451 -1.211 1.00 0.00 N ATOM 392 CA CYS A 26 2.924 -12.267 -1.332 1.00 0.00 C ATOM 393 C CYS A 26 2.564 -13.605 -1.988 1.00 0.00 C ATOM 394 O CYS A 26 1.439 -14.058 -1.919 1.00 0.00 O ATOM 395 CB CYS A 26 3.516 -12.507 0.066 1.00 0.00 C ATOM 396 SG CYS A 26 4.624 -13.945 0.044 1.00 0.00 S ATOM 0 H CYS A 26 0.843 -11.978 -0.968 1.00 0.00 H new ATOM 0 HA CYS A 26 3.663 -11.746 -1.941 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.063 -11.623 0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.713 -12.669 0.785 1.00 0.00 H new ATOM 401 N ASN A 27 3.511 -14.244 -2.616 1.00 0.00 N ATOM 402 CA ASN A 27 3.226 -15.552 -3.267 1.00 0.00 C ATOM 403 C ASN A 27 4.008 -16.645 -2.538 1.00 0.00 C ATOM 404 O ASN A 27 4.389 -16.485 -1.395 1.00 0.00 O ATOM 405 CB ASN A 27 3.661 -15.492 -4.733 1.00 0.00 C ATOM 406 CG ASN A 27 2.439 -15.668 -5.637 1.00 0.00 C ATOM 407 OD1 ASN A 27 1.366 -15.996 -5.172 1.00 0.00 O ATOM 408 ND2 ASN A 27 2.557 -15.463 -6.921 1.00 0.00 N ATOM 0 H ASN A 27 4.472 -13.916 -2.706 1.00 0.00 H new ATOM 0 HA ASN A 27 2.159 -15.771 -3.220 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.145 -14.538 -4.941 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.393 -16.273 -4.938 1.00 0.00 H new ATOM 0 HD21 ASN A 27 1.749 -15.578 -7.532 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.458 -15.187 -7.313 1.00 0.00 H new ATOM 415 N ALA A 28 4.259 -17.753 -3.179 1.00 0.00 N ATOM 416 CA ALA A 28 5.024 -18.838 -2.502 1.00 0.00 C ATOM 417 C ALA A 28 6.522 -18.619 -2.723 1.00 0.00 C ATOM 418 O ALA A 28 7.303 -19.549 -2.728 1.00 0.00 O ATOM 419 CB ALA A 28 4.611 -20.194 -3.078 1.00 0.00 C ATOM 0 H ALA A 28 3.970 -17.954 -4.136 1.00 0.00 H new ATOM 0 HA ALA A 28 4.809 -18.822 -1.433 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.172 -20.986 -2.582 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.544 -20.348 -2.916 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.823 -20.215 -4.147 1.00 0.00 H new ATOM 425 N TRP A 29 6.922 -17.396 -2.933 1.00 0.00 N ATOM 426 CA TRP A 29 8.359 -17.112 -3.184 1.00 0.00 C ATOM 427 C TRP A 29 8.941 -16.153 -2.132 1.00 0.00 C ATOM 428 O TRP A 29 10.143 -16.075 -1.967 1.00 0.00 O ATOM 429 CB TRP A 29 8.477 -16.491 -4.559 1.00 0.00 C ATOM 430 CG TRP A 29 7.835 -17.397 -5.549 1.00 0.00 C ATOM 431 CD1 TRP A 29 6.546 -17.819 -5.538 1.00 0.00 C ATOM 432 CD2 TRP A 29 8.456 -18.009 -6.691 1.00 0.00 C ATOM 433 NE1 TRP A 29 6.347 -18.651 -6.630 1.00 0.00 N ATOM 434 CE2 TRP A 29 7.506 -18.796 -7.372 1.00 0.00 C ATOM 435 CE3 TRP A 29 9.753 -17.937 -7.185 1.00 0.00 C ATOM 436 CZ2 TRP A 29 7.847 -19.501 -8.528 1.00 0.00 C ATOM 437 CZ3 TRP A 29 10.113 -18.641 -8.346 1.00 0.00 C ATOM 438 CH2 TRP A 29 9.158 -19.422 -9.019 1.00 0.00 C ATOM 0 H TRP A 29 6.312 -16.579 -2.941 1.00 0.00 H new ATOM 0 HA TRP A 29 8.923 -18.043 -3.123 1.00 0.00 H new ATOM 0 HB2 TRP A 29 7.996 -15.513 -4.574 1.00 0.00 H new ATOM 0 HB3 TRP A 29 9.525 -16.335 -4.814 1.00 0.00 H new ATOM 0 HD1 TRP A 29 5.801 -17.552 -4.803 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.459 -19.099 -6.857 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.489 -17.336 -6.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.108 -20.101 -9.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.124 -18.582 -8.722 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.434 -19.961 -9.913 1.00 0.00 H new ATOM 449 N CYS A 30 8.122 -15.418 -1.420 1.00 0.00 N ATOM 450 CA CYS A 30 8.669 -14.476 -0.399 1.00 0.00 C ATOM 451 C CYS A 30 9.243 -15.227 0.812 1.00 0.00 C ATOM 452 O CYS A 30 9.458 -14.629 1.844 1.00 0.00 O ATOM 453 CB CYS A 30 7.593 -13.506 0.112 1.00 0.00 C ATOM 454 SG CYS A 30 6.216 -13.347 -1.046 1.00 0.00 S ATOM 0 H CYS A 30 7.105 -15.430 -1.502 1.00 0.00 H new ATOM 0 HA CYS A 30 9.461 -13.918 -0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.218 -13.855 1.074 1.00 0.00 H new ATOM 0 HB3 CYS A 30 8.040 -12.526 0.280 1.00 0.00 H new ATOM 459 N SER A 31 9.490 -16.513 0.720 1.00 0.00 N ATOM 460 CA SER A 31 10.044 -17.243 1.900 1.00 0.00 C ATOM 461 C SER A 31 11.165 -16.405 2.518 1.00 0.00 C ATOM 462 O SER A 31 12.301 -16.461 2.092 1.00 0.00 O ATOM 463 CB SER A 31 10.604 -18.593 1.451 1.00 0.00 C ATOM 464 OG SER A 31 10.629 -19.483 2.559 1.00 0.00 O ATOM 0 H SER A 31 9.333 -17.081 -0.112 1.00 0.00 H new ATOM 0 HA SER A 31 9.256 -17.409 2.635 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.990 -19.007 0.651 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.609 -18.467 1.048 1.00 0.00 H new ATOM 0 HG SER A 31 10.986 -20.350 2.274 1.00 0.00 H new ATOM 470 N SER A 32 10.841 -15.610 3.503 1.00 0.00 N ATOM 471 CA SER A 32 11.868 -14.737 4.135 1.00 0.00 C ATOM 472 C SER A 32 12.748 -14.142 3.051 1.00 0.00 C ATOM 473 O SER A 32 13.901 -14.487 2.890 1.00 0.00 O ATOM 474 CB SER A 32 12.723 -15.537 5.096 1.00 0.00 C ATOM 475 OG SER A 32 11.918 -16.502 5.761 1.00 0.00 O ATOM 0 H SER A 32 9.904 -15.529 3.898 1.00 0.00 H new ATOM 0 HA SER A 32 11.368 -13.943 4.690 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.530 -16.032 4.555 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.188 -14.873 5.824 1.00 0.00 H new ATOM 0 HG SER A 32 12.473 -17.020 6.381 1.00 0.00 H new ATOM 481 N ARG A 33 12.189 -13.252 2.310 1.00 0.00 N ATOM 482 CA ARG A 33 12.943 -12.596 1.205 1.00 0.00 C ATOM 483 C ARG A 33 12.470 -11.148 1.043 1.00 0.00 C ATOM 484 O ARG A 33 13.105 -10.223 1.509 1.00 0.00 O ATOM 485 CB ARG A 33 12.710 -13.368 -0.097 1.00 0.00 C ATOM 486 CG ARG A 33 13.564 -12.763 -1.213 1.00 0.00 C ATOM 487 CD ARG A 33 14.678 -13.741 -1.586 1.00 0.00 C ATOM 488 NE ARG A 33 15.954 -12.995 -1.774 1.00 0.00 N ATOM 489 CZ ARG A 33 17.076 -13.645 -1.923 1.00 0.00 C ATOM 490 NH1 ARG A 33 17.103 -14.751 -2.615 1.00 0.00 N ATOM 491 NH2 ARG A 33 18.172 -13.188 -1.381 1.00 0.00 N ATOM 0 H ARG A 33 11.224 -12.937 2.416 1.00 0.00 H new ATOM 0 HA ARG A 33 14.007 -12.597 1.441 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.965 -14.419 0.041 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.656 -13.329 -0.371 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.945 -12.550 -2.085 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.991 -11.815 -0.886 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.795 -14.491 -0.803 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.418 -14.273 -2.501 1.00 0.00 H new ATOM 0 HE ARG A 33 15.951 -11.975 -1.786 1.00 0.00 H new ATOM 0 HH11 ARG A 33 16.247 -15.108 -3.040 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.980 -15.259 -2.731 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.152 -12.323 -0.841 1.00 0.00 H new ATOM 0 HH22 ARG A 33 19.049 -13.696 -1.497 1.00 0.00 H new ATOM 505 N GLY A 34 11.360 -10.942 0.384 1.00 0.00 N ATOM 506 CA GLY A 34 10.855 -9.552 0.194 1.00 0.00 C ATOM 507 C GLY A 34 9.517 -9.574 -0.552 1.00 0.00 C ATOM 508 O GLY A 34 9.459 -9.352 -1.746 1.00 0.00 O ATOM 0 H GLY A 34 10.783 -11.675 -0.030 1.00 0.00 H new ATOM 0 HA2 GLY A 34 10.732 -9.066 1.162 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.583 -8.966 -0.367 1.00 0.00 H new ATOM 512 N LYS A 35 8.441 -9.825 0.143 1.00 0.00 N ATOM 513 CA LYS A 35 7.105 -9.842 -0.523 1.00 0.00 C ATOM 514 C LYS A 35 6.994 -8.629 -1.448 1.00 0.00 C ATOM 515 O LYS A 35 7.781 -7.707 -1.373 1.00 0.00 O ATOM 516 CB LYS A 35 6.011 -9.754 0.545 1.00 0.00 C ATOM 517 CG LYS A 35 6.292 -10.766 1.656 1.00 0.00 C ATOM 518 CD LYS A 35 6.706 -10.030 2.932 1.00 0.00 C ATOM 519 CE LYS A 35 6.977 -11.048 4.041 1.00 0.00 C ATOM 520 NZ LYS A 35 8.444 -11.287 4.152 1.00 0.00 N ATOM 0 H LYS A 35 8.428 -10.019 1.144 1.00 0.00 H new ATOM 0 HA LYS A 35 6.990 -10.761 -1.097 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.974 -8.746 0.959 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.037 -9.951 0.098 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.404 -11.369 1.845 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.082 -11.450 1.347 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.598 -9.432 2.747 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.919 -9.342 3.240 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.585 -10.681 4.990 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.461 -11.983 3.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.627 -11.979 4.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.805 -11.655 3.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.925 -10.393 4.378 1.00 0.00 H new ATOM 534 N VAL A 36 6.008 -8.608 -2.302 1.00 0.00 N ATOM 535 CA VAL A 36 5.834 -7.437 -3.210 1.00 0.00 C ATOM 536 C VAL A 36 4.799 -6.516 -2.572 1.00 0.00 C ATOM 537 O VAL A 36 3.703 -6.356 -3.062 1.00 0.00 O ATOM 538 CB VAL A 36 5.334 -7.896 -4.585 1.00 0.00 C ATOM 539 CG1 VAL A 36 6.048 -7.097 -5.675 1.00 0.00 C ATOM 540 CG2 VAL A 36 5.626 -9.387 -4.778 1.00 0.00 C ATOM 0 H VAL A 36 5.316 -9.349 -2.411 1.00 0.00 H new ATOM 0 HA VAL A 36 6.785 -6.923 -3.349 1.00 0.00 H new ATOM 0 HB VAL A 36 4.258 -7.730 -4.648 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.695 -7.421 -6.654 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.836 -6.036 -5.546 1.00 0.00 H new ATOM 0 HG13 VAL A 36 7.123 -7.264 -5.604 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.267 -9.704 -5.757 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.700 -9.559 -4.712 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.118 -9.961 -4.002 1.00 0.00 H new ATOM 550 N LEU A 37 5.131 -5.949 -1.449 1.00 0.00 N ATOM 551 CA LEU A 37 4.173 -5.081 -0.730 1.00 0.00 C ATOM 552 C LEU A 37 4.547 -3.605 -0.903 1.00 0.00 C ATOM 553 O LEU A 37 5.544 -3.146 -0.389 1.00 0.00 O ATOM 554 CB LEU A 37 4.252 -5.457 0.746 1.00 0.00 C ATOM 555 CG LEU A 37 3.372 -6.680 1.034 1.00 0.00 C ATOM 556 CD1 LEU A 37 3.426 -7.672 -0.135 1.00 0.00 C ATOM 557 CD2 LEU A 37 3.859 -7.380 2.301 1.00 0.00 C ATOM 0 H LEU A 37 6.039 -6.054 -0.996 1.00 0.00 H new ATOM 0 HA LEU A 37 3.166 -5.220 -1.124 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.285 -5.672 1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.929 -4.616 1.360 1.00 0.00 H new ATOM 0 HG LEU A 37 2.345 -6.339 1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.795 -8.532 0.089 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.068 -7.185 -1.042 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.454 -8.004 -0.283 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.231 -8.248 2.501 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.891 -7.703 2.165 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.803 -6.690 3.143 1.00 0.00 H new ATOM 569 N GLU A 38 3.750 -2.857 -1.618 1.00 0.00 N ATOM 570 CA GLU A 38 4.061 -1.410 -1.806 1.00 0.00 C ATOM 571 C GLU A 38 2.782 -0.582 -1.657 1.00 0.00 C ATOM 572 O GLU A 38 1.683 -1.082 -1.803 1.00 0.00 O ATOM 573 CB GLU A 38 4.649 -1.188 -3.200 1.00 0.00 C ATOM 574 CG GLU A 38 3.753 -1.854 -4.246 1.00 0.00 C ATOM 575 CD GLU A 38 4.561 -2.898 -5.019 1.00 0.00 C ATOM 576 OE1 GLU A 38 5.005 -3.851 -4.401 1.00 0.00 O ATOM 577 OE2 GLU A 38 4.721 -2.726 -6.217 1.00 0.00 O ATOM 0 H GLU A 38 2.900 -3.183 -2.078 1.00 0.00 H new ATOM 0 HA GLU A 38 4.784 -1.099 -1.052 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.733 -0.121 -3.405 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.656 -1.603 -3.252 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.898 -2.326 -3.761 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.357 -1.105 -4.931 1.00 0.00 H new ATOM 584 N PHE A 39 2.919 0.688 -1.383 1.00 0.00 N ATOM 585 CA PHE A 39 1.725 1.558 -1.241 1.00 0.00 C ATOM 586 C PHE A 39 1.820 2.685 -2.272 1.00 0.00 C ATOM 587 O PHE A 39 2.901 3.090 -2.653 1.00 0.00 O ATOM 588 CB PHE A 39 1.682 2.139 0.175 1.00 0.00 C ATOM 589 CG PHE A 39 1.936 1.036 1.177 1.00 0.00 C ATOM 590 CD1 PHE A 39 1.452 -0.256 0.934 1.00 0.00 C ATOM 591 CD2 PHE A 39 2.658 1.304 2.347 1.00 0.00 C ATOM 592 CE1 PHE A 39 1.690 -1.280 1.861 1.00 0.00 C ATOM 593 CE2 PHE A 39 2.897 0.280 3.274 1.00 0.00 C ATOM 594 CZ PHE A 39 2.413 -1.013 3.030 1.00 0.00 C ATOM 0 H PHE A 39 3.814 1.159 -1.251 1.00 0.00 H new ATOM 0 HA PHE A 39 0.815 0.983 -1.410 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.432 2.922 0.282 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.712 2.599 0.362 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.895 -0.463 0.032 1.00 0.00 H new ATOM 0 HD2 PHE A 39 3.031 2.300 2.535 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.316 -2.276 1.674 1.00 0.00 H new ATOM 0 HE2 PHE A 39 3.454 0.487 4.176 1.00 0.00 H new ATOM 0 HZ PHE A 39 2.598 -1.803 3.743 1.00 0.00 H new ATOM 604 N GLY A 40 0.711 3.187 -2.745 1.00 0.00 N ATOM 605 CA GLY A 40 0.783 4.272 -3.766 1.00 0.00 C ATOM 606 C GLY A 40 -0.246 5.363 -3.478 1.00 0.00 C ATOM 607 O GLY A 40 -0.526 5.690 -2.341 1.00 0.00 O ATOM 0 H GLY A 40 -0.229 2.898 -2.474 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.784 4.704 -3.773 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.609 3.855 -4.758 1.00 0.00 H new ATOM 611 N CYS A 41 -0.799 5.940 -4.512 1.00 0.00 N ATOM 612 CA CYS A 41 -1.791 7.022 -4.330 1.00 0.00 C ATOM 613 C CYS A 41 -3.186 6.477 -4.595 1.00 0.00 C ATOM 614 O CYS A 41 -3.368 5.444 -5.206 1.00 0.00 O ATOM 615 CB CYS A 41 -1.471 8.157 -5.310 1.00 0.00 C ATOM 616 SG CYS A 41 -2.868 9.299 -5.446 1.00 0.00 S ATOM 0 H CYS A 41 -0.599 5.700 -5.483 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.750 7.403 -3.310 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.586 8.696 -4.973 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.237 7.742 -6.291 1.00 0.00 H new ATOM 621 N ALA A 42 -4.166 7.176 -4.127 1.00 0.00 N ATOM 622 CA ALA A 42 -5.570 6.729 -4.323 1.00 0.00 C ATOM 623 C ALA A 42 -6.532 7.846 -3.926 1.00 0.00 C ATOM 624 O ALA A 42 -6.135 8.936 -3.566 1.00 0.00 O ATOM 625 CB ALA A 42 -5.837 5.497 -3.456 1.00 0.00 C ATOM 0 H ALA A 42 -4.060 8.049 -3.610 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.723 6.480 -5.373 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.866 5.168 -3.599 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.157 4.695 -3.743 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.679 5.749 -2.407 1.00 0.00 H new ATOM 631 N ALA A 43 -7.798 7.569 -4.002 1.00 0.00 N ATOM 632 CA ALA A 43 -8.826 8.582 -3.647 1.00 0.00 C ATOM 633 C ALA A 43 -9.570 8.140 -2.382 1.00 0.00 C ATOM 634 O ALA A 43 -9.840 8.932 -1.502 1.00 0.00 O ATOM 635 CB ALA A 43 -9.819 8.711 -4.802 1.00 0.00 C ATOM 0 H ALA A 43 -8.172 6.668 -4.300 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.345 9.543 -3.464 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -10.577 9.453 -4.549 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.291 9.024 -5.703 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.298 7.748 -4.979 1.00 0.00 H new ATOM 641 N THR A 44 -9.909 6.883 -2.284 1.00 0.00 N ATOM 642 CA THR A 44 -10.634 6.402 -1.076 1.00 0.00 C ATOM 643 C THR A 44 -10.211 4.965 -0.766 1.00 0.00 C ATOM 644 O THR A 44 -9.841 4.212 -1.644 1.00 0.00 O ATOM 645 CB THR A 44 -12.142 6.448 -1.333 1.00 0.00 C ATOM 646 OG1 THR A 44 -12.823 5.809 -0.261 1.00 0.00 O ATOM 647 CG2 THR A 44 -12.462 5.726 -2.643 1.00 0.00 C ATOM 0 H THR A 44 -9.715 6.170 -2.988 1.00 0.00 H new ATOM 0 HA THR A 44 -10.392 7.042 -0.228 1.00 0.00 H new ATOM 0 HB THR A 44 -12.466 7.486 -1.405 1.00 0.00 H new ATOM 0 HG1 THR A 44 -13.789 5.839 -0.423 1.00 0.00 H new ATOM 0 HG21 THR A 44 -13.536 5.760 -2.824 1.00 0.00 H new ATOM 0 HG22 THR A 44 -11.940 6.215 -3.465 1.00 0.00 H new ATOM 0 HG23 THR A 44 -12.138 4.687 -2.575 1.00 0.00 H new ATOM 655 N CYS A 45 -10.261 4.587 0.482 1.00 0.00 N ATOM 656 CA CYS A 45 -9.869 3.222 0.884 1.00 0.00 C ATOM 657 C CYS A 45 -10.352 2.201 -0.161 1.00 0.00 C ATOM 658 O CYS A 45 -11.542 2.027 -0.330 1.00 0.00 O ATOM 659 CB CYS A 45 -10.520 2.924 2.230 1.00 0.00 C ATOM 660 SG CYS A 45 -9.756 1.463 2.970 1.00 0.00 S ATOM 0 H CYS A 45 -10.565 5.185 1.250 1.00 0.00 H new ATOM 0 HA CYS A 45 -8.784 3.151 0.958 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -10.409 3.780 2.895 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -11.589 2.759 2.098 1.00 0.00 H new ATOM 665 N PRO A 46 -9.427 1.554 -0.839 1.00 0.00 N ATOM 666 CA PRO A 46 -9.767 0.557 -1.868 1.00 0.00 C ATOM 667 C PRO A 46 -10.075 -0.797 -1.221 1.00 0.00 C ATOM 668 O PRO A 46 -9.424 -1.210 -0.282 1.00 0.00 O ATOM 669 CB PRO A 46 -8.502 0.485 -2.728 1.00 0.00 C ATOM 670 CG PRO A 46 -7.338 1.003 -1.851 1.00 0.00 C ATOM 671 CD PRO A 46 -7.970 1.745 -0.657 1.00 0.00 C ATOM 0 HA PRO A 46 -10.652 0.820 -2.447 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.314 -0.538 -3.055 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.610 1.093 -3.626 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -6.717 0.176 -1.506 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.692 1.670 -2.422 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.630 1.333 0.293 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.704 2.802 -0.659 1.00 0.00 H new ATOM 679 N SER A 47 -11.067 -1.489 -1.715 1.00 0.00 N ATOM 680 CA SER A 47 -11.416 -2.812 -1.126 1.00 0.00 C ATOM 681 C SER A 47 -11.123 -3.921 -2.140 1.00 0.00 C ATOM 682 O SER A 47 -11.995 -4.355 -2.867 1.00 0.00 O ATOM 683 CB SER A 47 -12.902 -2.831 -0.765 1.00 0.00 C ATOM 684 OG SER A 47 -13.063 -3.383 0.535 1.00 0.00 O ATOM 0 H SER A 47 -11.649 -1.195 -2.499 1.00 0.00 H new ATOM 0 HA SER A 47 -10.820 -2.977 -0.229 1.00 0.00 H new ATOM 0 HB2 SER A 47 -13.308 -1.820 -0.796 1.00 0.00 H new ATOM 0 HB3 SER A 47 -13.458 -3.421 -1.494 1.00 0.00 H new ATOM 0 HG SER A 47 -14.014 -3.395 0.770 1.00 0.00 H new ATOM 690 N VAL A 48 -9.904 -4.382 -2.194 1.00 0.00 N ATOM 691 CA VAL A 48 -9.557 -5.462 -3.159 1.00 0.00 C ATOM 692 C VAL A 48 -9.251 -6.751 -2.392 1.00 0.00 C ATOM 693 O VAL A 48 -8.531 -6.745 -1.412 1.00 0.00 O ATOM 694 CB VAL A 48 -8.343 -5.040 -3.974 1.00 0.00 C ATOM 695 CG1 VAL A 48 -7.732 -6.256 -4.675 1.00 0.00 C ATOM 696 CG2 VAL A 48 -8.769 -4.009 -5.023 1.00 0.00 C ATOM 0 H VAL A 48 -9.133 -4.057 -1.611 1.00 0.00 H new ATOM 0 HA VAL A 48 -10.396 -5.638 -3.832 1.00 0.00 H new ATOM 0 HB VAL A 48 -7.600 -4.603 -3.307 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.864 -5.943 -5.255 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -7.425 -6.989 -3.929 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -8.471 -6.702 -5.340 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -7.901 -3.705 -5.608 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -9.516 -4.449 -5.684 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -9.194 -3.137 -4.525 1.00 0.00 H new ATOM 706 N ASN A 49 -9.791 -7.858 -2.826 1.00 0.00 N ATOM 707 CA ASN A 49 -9.534 -9.135 -2.122 1.00 0.00 C ATOM 708 C ASN A 49 -8.950 -10.162 -3.096 1.00 0.00 C ATOM 709 O ASN A 49 -8.723 -11.302 -2.742 1.00 0.00 O ATOM 710 CB ASN A 49 -10.842 -9.669 -1.538 1.00 0.00 C ATOM 711 CG ASN A 49 -10.533 -10.735 -0.485 1.00 0.00 C ATOM 712 OD1 ASN A 49 -9.386 -10.971 -0.161 1.00 0.00 O ATOM 713 ND2 ASN A 49 -11.516 -11.391 0.067 1.00 0.00 N ATOM 0 H ASN A 49 -10.400 -7.927 -3.641 1.00 0.00 H new ATOM 0 HA ASN A 49 -8.820 -8.961 -1.317 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -11.412 -8.855 -1.090 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -11.460 -10.093 -2.330 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -11.322 -12.103 0.771 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -12.479 -11.192 -0.206 1.00 0.00 H new ATOM 720 N THR A 50 -8.703 -9.771 -4.317 1.00 0.00 N ATOM 721 CA THR A 50 -8.130 -10.732 -5.303 1.00 0.00 C ATOM 722 C THR A 50 -6.700 -11.084 -4.889 1.00 0.00 C ATOM 723 O THR A 50 -5.749 -10.474 -5.334 1.00 0.00 O ATOM 724 CB THR A 50 -8.117 -10.091 -6.692 1.00 0.00 C ATOM 725 OG1 THR A 50 -9.054 -9.025 -6.729 1.00 0.00 O ATOM 726 CG2 THR A 50 -8.489 -11.137 -7.744 1.00 0.00 C ATOM 0 H THR A 50 -8.873 -8.831 -4.674 1.00 0.00 H new ATOM 0 HA THR A 50 -8.737 -11.637 -5.329 1.00 0.00 H new ATOM 0 HB THR A 50 -7.120 -9.706 -6.904 1.00 0.00 H new ATOM 0 HG1 THR A 50 -9.045 -8.612 -7.618 1.00 0.00 H new ATOM 0 HG21 THR A 50 -8.479 -10.678 -8.733 1.00 0.00 H new ATOM 0 HG22 THR A 50 -7.768 -11.954 -7.716 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.486 -11.526 -7.534 1.00 0.00 H new ATOM 734 N GLY A 51 -6.540 -12.057 -4.033 1.00 0.00 N ATOM 735 CA GLY A 51 -5.169 -12.435 -3.587 1.00 0.00 C ATOM 736 C GLY A 51 -4.379 -11.164 -3.268 1.00 0.00 C ATOM 737 O GLY A 51 -3.167 -11.137 -3.344 1.00 0.00 O ATOM 0 H GLY A 51 -7.297 -12.605 -3.624 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.223 -13.075 -2.707 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.664 -13.006 -4.366 1.00 0.00 H new ATOM 741 N THR A 52 -5.061 -10.109 -2.915 1.00 0.00 N ATOM 742 CA THR A 52 -4.360 -8.836 -2.596 1.00 0.00 C ATOM 743 C THR A 52 -4.972 -8.218 -1.338 1.00 0.00 C ATOM 744 O THR A 52 -6.176 -8.111 -1.212 1.00 0.00 O ATOM 745 CB THR A 52 -4.518 -7.865 -3.770 1.00 0.00 C ATOM 746 OG1 THR A 52 -3.717 -8.306 -4.859 1.00 0.00 O ATOM 747 CG2 THR A 52 -4.076 -6.465 -3.344 1.00 0.00 C ATOM 0 H THR A 52 -6.077 -10.075 -2.834 1.00 0.00 H new ATOM 0 HA THR A 52 -3.302 -9.034 -2.424 1.00 0.00 H new ATOM 0 HB THR A 52 -5.564 -7.834 -4.076 1.00 0.00 H new ATOM 0 HG1 THR A 52 -4.121 -9.104 -5.260 1.00 0.00 H new ATOM 0 HG21 THR A 52 -4.190 -5.777 -4.182 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.692 -6.127 -2.511 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.031 -6.492 -3.036 1.00 0.00 H new ATOM 755 N GLU A 53 -4.157 -7.809 -0.405 1.00 0.00 N ATOM 756 CA GLU A 53 -4.699 -7.200 0.840 1.00 0.00 C ATOM 757 C GLU A 53 -4.467 -5.689 0.808 1.00 0.00 C ATOM 758 O GLU A 53 -3.425 -5.206 1.205 1.00 0.00 O ATOM 759 CB GLU A 53 -3.985 -7.796 2.059 1.00 0.00 C ATOM 760 CG GLU A 53 -3.515 -9.219 1.742 1.00 0.00 C ATOM 761 CD GLU A 53 -3.685 -10.100 2.981 1.00 0.00 C ATOM 762 OE1 GLU A 53 -3.715 -9.556 4.072 1.00 0.00 O ATOM 763 OE2 GLU A 53 -3.782 -11.306 2.817 1.00 0.00 O ATOM 0 H GLU A 53 -3.140 -7.871 -0.452 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.767 -7.407 0.908 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.132 -7.174 2.332 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.658 -7.808 2.916 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.090 -9.627 0.911 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.470 -9.208 1.431 1.00 0.00 H new ATOM 770 N ILE A 54 -5.424 -4.931 0.341 1.00 0.00 N ATOM 771 CA ILE A 54 -5.228 -3.454 0.293 1.00 0.00 C ATOM 772 C ILE A 54 -5.905 -2.806 1.501 1.00 0.00 C ATOM 773 O ILE A 54 -6.720 -3.410 2.169 1.00 0.00 O ATOM 774 CB ILE A 54 -5.792 -2.886 -1.024 1.00 0.00 C ATOM 775 CG1 ILE A 54 -4.956 -1.675 -1.442 1.00 0.00 C ATOM 776 CG2 ILE A 54 -7.256 -2.460 -0.866 1.00 0.00 C ATOM 777 CD1 ILE A 54 -5.144 -1.417 -2.938 1.00 0.00 C ATOM 0 H ILE A 54 -6.323 -5.267 -0.005 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.162 -3.229 0.330 1.00 0.00 H new ATOM 0 HB ILE A 54 -5.745 -3.665 -1.785 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -5.257 -0.797 -0.870 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -3.903 -1.853 -1.222 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -7.624 -2.064 -1.813 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -7.856 -3.322 -0.576 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -7.330 -1.691 -0.097 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -4.548 -0.554 -3.236 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -4.822 -2.293 -3.502 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -6.196 -1.220 -3.144 1.00 0.00 H new ATOM 789 N LYS A 55 -5.567 -1.581 1.789 1.00 0.00 N ATOM 790 CA LYS A 55 -6.180 -0.900 2.954 1.00 0.00 C ATOM 791 C LYS A 55 -6.147 0.611 2.739 1.00 0.00 C ATOM 792 O LYS A 55 -5.752 1.096 1.692 1.00 0.00 O ATOM 793 CB LYS A 55 -5.389 -1.249 4.213 1.00 0.00 C ATOM 794 CG LYS A 55 -4.990 -2.726 4.172 1.00 0.00 C ATOM 795 CD LYS A 55 -4.184 -3.075 5.425 1.00 0.00 C ATOM 796 CE LYS A 55 -3.154 -4.153 5.087 1.00 0.00 C ATOM 797 NZ LYS A 55 -3.685 -5.489 5.479 1.00 0.00 N ATOM 0 H LYS A 55 -4.892 -1.024 1.265 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.214 -1.227 3.065 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.499 -0.623 4.282 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.990 -1.048 5.100 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -5.880 -3.352 4.114 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -4.399 -2.929 3.279 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.683 -2.186 5.807 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.850 -3.428 6.212 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.932 -4.137 4.020 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.219 -3.954 5.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.984 -6.222 5.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.875 -5.501 6.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.567 -5.678 4.961 1.00 0.00 H new ATOM 811 N CYS A 56 -6.548 1.355 3.731 1.00 0.00 N ATOM 812 CA CYS A 56 -6.543 2.840 3.607 1.00 0.00 C ATOM 813 C CYS A 56 -5.334 3.382 4.363 1.00 0.00 C ATOM 814 O CYS A 56 -5.008 2.922 5.440 1.00 0.00 O ATOM 815 CB CYS A 56 -7.829 3.449 4.205 1.00 0.00 C ATOM 816 SG CYS A 56 -8.998 2.153 4.710 1.00 0.00 S ATOM 0 H CYS A 56 -6.881 0.997 4.627 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.495 3.109 2.552 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.575 4.068 5.065 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.301 4.102 3.471 1.00 0.00 H new ATOM 821 N CYS A 57 -4.651 4.342 3.809 1.00 0.00 N ATOM 822 CA CYS A 57 -3.455 4.884 4.505 1.00 0.00 C ATOM 823 C CYS A 57 -3.184 6.316 4.054 1.00 0.00 C ATOM 824 O CYS A 57 -3.236 6.640 2.882 1.00 0.00 O ATOM 825 CB CYS A 57 -2.247 4.011 4.164 1.00 0.00 C ATOM 826 SG CYS A 57 -0.760 4.692 4.939 1.00 0.00 S ATOM 0 H CYS A 57 -4.868 4.772 2.910 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.633 4.881 5.580 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.414 2.991 4.511 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.115 3.963 3.083 1.00 0.00 H new ATOM 831 N SER A 58 -2.883 7.182 4.971 1.00 0.00 N ATOM 832 CA SER A 58 -2.597 8.582 4.579 1.00 0.00 C ATOM 833 C SER A 58 -1.330 9.063 5.278 1.00 0.00 C ATOM 834 O SER A 58 -0.887 10.177 5.082 1.00 0.00 O ATOM 835 CB SER A 58 -3.775 9.479 4.960 1.00 0.00 C ATOM 836 OG SER A 58 -3.621 9.908 6.307 1.00 0.00 O ATOM 0 H SER A 58 -2.823 6.984 5.970 1.00 0.00 H new ATOM 0 HA SER A 58 -2.450 8.629 3.500 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.821 10.341 4.294 1.00 0.00 H new ATOM 0 HB3 SER A 58 -4.713 8.936 4.844 1.00 0.00 H new ATOM 0 HG SER A 58 -4.374 10.485 6.555 1.00 0.00 H new ATOM 842 N ALA A 59 -0.742 8.237 6.091 1.00 0.00 N ATOM 843 CA ALA A 59 0.501 8.664 6.792 1.00 0.00 C ATOM 844 C ALA A 59 1.202 7.434 7.370 1.00 0.00 C ATOM 845 O ALA A 59 1.646 6.563 6.648 1.00 0.00 O ATOM 846 CB ALA A 59 0.131 9.642 7.908 1.00 0.00 C ATOM 0 H ALA A 59 -1.063 7.292 6.301 1.00 0.00 H new ATOM 0 HA ALA A 59 1.177 9.158 6.095 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.035 9.960 8.427 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.367 10.512 7.479 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.539 9.152 8.614 1.00 0.00 H new ATOM 852 N ASP A 60 1.272 7.337 8.673 1.00 0.00 N ATOM 853 CA ASP A 60 1.900 6.152 9.301 1.00 0.00 C ATOM 854 C ASP A 60 0.772 5.206 9.677 1.00 0.00 C ATOM 855 O ASP A 60 0.818 4.512 10.674 1.00 0.00 O ATOM 856 CB ASP A 60 2.675 6.568 10.552 1.00 0.00 C ATOM 857 CG ASP A 60 3.254 5.325 11.232 1.00 0.00 C ATOM 858 OD1 ASP A 60 3.486 4.349 10.538 1.00 0.00 O ATOM 859 OD2 ASP A 60 3.455 5.371 12.435 1.00 0.00 O ATOM 0 H ASP A 60 0.917 8.035 9.326 1.00 0.00 H new ATOM 0 HA ASP A 60 2.602 5.673 8.618 1.00 0.00 H new ATOM 0 HB2 ASP A 60 3.477 7.255 10.284 1.00 0.00 H new ATOM 0 HB3 ASP A 60 2.017 7.099 11.240 1.00 0.00 H new ATOM 864 N LYS A 61 -0.251 5.193 8.872 1.00 0.00 N ATOM 865 CA LYS A 61 -1.413 4.320 9.140 1.00 0.00 C ATOM 866 C LYS A 61 -1.407 3.168 8.137 1.00 0.00 C ATOM 867 O LYS A 61 -2.268 2.310 8.154 1.00 0.00 O ATOM 868 CB LYS A 61 -2.701 5.136 8.990 1.00 0.00 C ATOM 869 CG LYS A 61 -3.902 4.196 8.878 1.00 0.00 C ATOM 870 CD LYS A 61 -5.194 5.010 8.961 1.00 0.00 C ATOM 871 CE LYS A 61 -6.140 4.368 9.977 1.00 0.00 C ATOM 872 NZ LYS A 61 -7.460 4.112 9.333 1.00 0.00 N ATOM 0 H LYS A 61 -0.328 5.761 8.028 1.00 0.00 H new ATOM 0 HA LYS A 61 -1.358 3.921 10.153 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -2.825 5.798 9.847 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -2.640 5.769 8.105 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.863 3.650 7.936 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -3.874 3.455 9.677 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.971 6.036 9.254 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.671 5.055 7.982 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.716 3.434 10.346 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -6.265 5.024 10.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.104 3.675 10.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -7.865 5.011 9.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.333 3.471 8.524 1.00 0.00 H new ATOM 886 N CYS A 62 -0.440 3.144 7.263 1.00 0.00 N ATOM 887 CA CYS A 62 -0.373 2.051 6.257 1.00 0.00 C ATOM 888 C CYS A 62 -0.375 0.698 6.973 1.00 0.00 C ATOM 889 O CYS A 62 -0.891 -0.280 6.469 1.00 0.00 O ATOM 890 CB CYS A 62 0.912 2.191 5.433 1.00 0.00 C ATOM 891 SG CYS A 62 0.739 3.536 4.228 1.00 0.00 S ATOM 0 H CYS A 62 0.307 3.836 7.203 1.00 0.00 H new ATOM 0 HA CYS A 62 -1.237 2.114 5.595 1.00 0.00 H new ATOM 0 HB2 CYS A 62 1.756 2.390 6.093 1.00 0.00 H new ATOM 0 HB3 CYS A 62 1.125 1.255 4.916 1.00 0.00 H new ATOM 896 N ASN A 63 0.200 0.633 8.142 1.00 0.00 N ATOM 897 CA ASN A 63 0.232 -0.657 8.883 1.00 0.00 C ATOM 898 C ASN A 63 -0.881 -0.676 9.935 1.00 0.00 C ATOM 899 O ASN A 63 -1.361 -1.723 10.322 1.00 0.00 O ATOM 900 CB ASN A 63 1.589 -0.816 9.573 1.00 0.00 C ATOM 901 CG ASN A 63 1.770 0.296 10.608 1.00 0.00 C ATOM 902 OD1 ASN A 63 0.905 0.524 11.428 1.00 0.00 O ATOM 903 ND2 ASN A 63 2.868 1.000 10.604 1.00 0.00 N ATOM 0 H ASN A 63 0.649 1.417 8.615 1.00 0.00 H new ATOM 0 HA ASN A 63 0.081 -1.479 8.183 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.651 -1.791 10.057 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.391 -0.775 8.836 1.00 0.00 H new ATOM 0 HD21 ASN A 63 3.000 1.743 11.290 1.00 0.00 H new ATOM 0 HD22 ASN A 63 3.595 0.808 9.914 1.00 0.00 H new ATOM 910 N THR A 64 -1.295 0.470 10.402 1.00 0.00 N ATOM 911 CA THR A 64 -2.375 0.510 11.426 1.00 0.00 C ATOM 912 C THR A 64 -1.997 -0.378 12.612 1.00 0.00 C ATOM 913 O THR A 64 -2.580 -1.422 12.829 1.00 0.00 O ATOM 914 CB THR A 64 -3.678 0.016 10.811 1.00 0.00 C ATOM 915 OG1 THR A 64 -3.448 -0.387 9.469 1.00 0.00 O ATOM 916 CG2 THR A 64 -4.686 1.159 10.844 1.00 0.00 C ATOM 0 H THR A 64 -0.932 1.380 10.118 1.00 0.00 H new ATOM 0 HA THR A 64 -2.504 1.535 11.773 1.00 0.00 H new ATOM 0 HB THR A 64 -4.062 -0.836 11.371 1.00 0.00 H new ATOM 0 HG1 THR A 64 -4.287 -0.706 9.075 1.00 0.00 H new ATOM 0 HG21 THR A 64 -5.628 0.826 10.408 1.00 0.00 H new ATOM 0 HG22 THR A 64 -4.853 1.467 11.876 1.00 0.00 H new ATOM 0 HG23 THR A 64 -4.299 2.002 10.272 1.00 0.00 H new ATOM 924 N TYR A 65 -1.018 0.024 13.378 1.00 0.00 N ATOM 925 CA TYR A 65 -0.597 -0.792 14.539 1.00 0.00 C ATOM 926 C TYR A 65 -1.829 -1.329 15.287 1.00 0.00 C ATOM 927 O TYR A 65 -1.907 -2.510 15.558 1.00 0.00 O ATOM 928 CB TYR A 65 0.290 0.050 15.472 1.00 0.00 C ATOM 929 CG TYR A 65 0.318 -0.560 16.855 1.00 0.00 C ATOM 930 CD1 TYR A 65 0.904 -1.818 17.054 1.00 0.00 C ATOM 931 CD2 TYR A 65 -0.241 0.131 17.938 1.00 0.00 C ATOM 932 CE1 TYR A 65 0.931 -2.383 18.335 1.00 0.00 C ATOM 933 CE2 TYR A 65 -0.215 -0.435 19.219 1.00 0.00 C ATOM 934 CZ TYR A 65 0.371 -1.692 19.418 1.00 0.00 C ATOM 935 OH TYR A 65 0.398 -2.249 20.681 1.00 0.00 O ATOM 0 H TYR A 65 -0.493 0.888 13.243 1.00 0.00 H new ATOM 0 HA TYR A 65 -0.017 -1.646 14.188 1.00 0.00 H new ATOM 0 HB2 TYR A 65 1.302 0.107 15.071 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -0.090 1.070 15.524 1.00 0.00 H new ATOM 0 HD1 TYR A 65 1.335 -2.351 16.219 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -0.692 1.100 17.785 1.00 0.00 H new ATOM 0 HE1 TYR A 65 1.384 -3.352 18.488 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -0.647 0.098 20.053 1.00 0.00 H new ATOM 0 HH TYR A 65 -0.031 -1.639 21.317 1.00 0.00 H new ATOM 945 N PRO A 66 -2.758 -0.456 15.601 1.00 0.00 N ATOM 946 CA PRO A 66 -3.988 -0.844 16.316 1.00 0.00 C ATOM 947 C PRO A 66 -4.975 -1.513 15.356 1.00 0.00 C ATOM 948 O PRO A 66 -5.157 -2.715 15.466 1.00 0.00 O ATOM 949 CB PRO A 66 -4.543 0.488 16.829 1.00 0.00 C ATOM 950 CG PRO A 66 -3.941 1.587 15.924 1.00 0.00 C ATOM 951 CD PRO A 66 -2.677 0.985 15.281 1.00 0.00 C ATOM 952 OXT PRO A 66 -5.532 -0.813 14.527 1.00 0.00 O ATOM 0 HA PRO A 66 -3.810 -1.561 17.117 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -5.632 0.499 16.782 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.267 0.648 17.871 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -4.655 1.894 15.160 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -3.694 2.475 16.505 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -2.659 1.153 14.204 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -1.771 1.433 15.689 1.00 0.00 H new TER 960 PRO A 66