USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 357 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 26 SER OG : rot 178:sc= 0 USER MOD Set 1.2: A 49 THR OG1 : rot 171:sc= -4.31! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 148:sc= 1.06 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.497 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0219 X(o=-0.022,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -171:sc= -0.655 USER MOD Single : A 31 TYR OH : rot 130:sc= -0.111 USER MOD Single : A 33 ASN : amide:sc= -2.5! C(o=-2.5!,f=-11!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.676 K(o=-0.68,f=-0.087) USER MOD Single : A 44 SER OG : rot -140:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot -39:sc= 0.0175 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -9.36! C(o=-9.4!,f=-12!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 5 3.988 6.585 -10.334 1.00 0.00 N ATOM 30 CA SER A 5 2.665 6.699 -9.661 1.00 0.00 C ATOM 31 C SER A 5 1.840 5.440 -9.934 1.00 0.00 C ATOM 32 O SER A 5 2.167 4.641 -10.789 1.00 0.00 O ATOM 33 CB SER A 5 1.923 7.919 -10.202 1.00 0.00 C ATOM 34 OG SER A 5 1.425 7.627 -11.501 1.00 0.00 O ATOM 0 HA SER A 5 2.814 6.809 -8.587 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.102 8.184 -9.536 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.592 8.778 -10.241 1.00 0.00 H new ATOM 0 HG SER A 5 0.947 8.407 -11.851 1.00 0.00 H new ATOM 40 N VAL A 6 0.766 5.260 -9.214 1.00 0.00 N ATOM 41 CA VAL A 6 -0.087 4.059 -9.429 1.00 0.00 C ATOM 42 C VAL A 6 -1.545 4.421 -9.141 1.00 0.00 C ATOM 43 O VAL A 6 -1.853 5.049 -8.148 1.00 0.00 O ATOM 44 CB VAL A 6 0.360 2.940 -8.486 1.00 0.00 C ATOM 45 CG1 VAL A 6 0.511 3.497 -7.070 1.00 0.00 C ATOM 46 CG2 VAL A 6 -0.688 1.825 -8.485 1.00 0.00 C ATOM 0 H VAL A 6 0.443 5.895 -8.484 1.00 0.00 H new ATOM 0 HA VAL A 6 0.009 3.720 -10.460 1.00 0.00 H new ATOM 0 HB VAL A 6 1.316 2.541 -8.824 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.829 2.700 -6.398 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.257 4.292 -7.069 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.445 3.896 -6.732 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.370 1.027 -7.813 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.644 2.225 -8.147 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.797 1.428 -9.494 1.00 0.00 H new ATOM 56 N ASP A 7 -2.444 4.036 -10.005 1.00 0.00 N ATOM 57 CA ASP A 7 -3.880 4.366 -9.779 1.00 0.00 C ATOM 58 C ASP A 7 -4.695 3.077 -9.662 1.00 0.00 C ATOM 59 O ASP A 7 -4.752 2.280 -10.578 1.00 0.00 O ATOM 60 CB ASP A 7 -4.401 5.194 -10.955 1.00 0.00 C ATOM 61 CG ASP A 7 -5.063 6.468 -10.430 1.00 0.00 C ATOM 62 OD1 ASP A 7 -6.091 6.355 -9.783 1.00 0.00 O ATOM 63 OD2 ASP A 7 -4.532 7.537 -10.685 1.00 0.00 O ATOM 0 H ASP A 7 -2.247 3.509 -10.856 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.978 4.938 -8.856 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.580 5.448 -11.626 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.118 4.612 -11.534 1.00 0.00 H new ATOM 68 N CYS A 8 -5.329 2.869 -8.542 1.00 0.00 N ATOM 69 CA CYS A 8 -6.145 1.634 -8.363 1.00 0.00 C ATOM 70 C CYS A 8 -7.538 2.018 -7.863 1.00 0.00 C ATOM 71 O CYS A 8 -8.204 1.248 -7.198 1.00 0.00 O ATOM 72 CB CYS A 8 -5.469 0.721 -7.341 1.00 0.00 C ATOM 73 SG CYS A 8 -3.902 0.116 -8.014 1.00 0.00 S ATOM 0 H CYS A 8 -5.318 3.501 -7.742 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.230 1.110 -9.315 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.292 1.265 -6.413 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.121 -0.118 -7.100 1.00 0.00 H new ATOM 78 N SER A 9 -7.981 3.206 -8.178 1.00 0.00 N ATOM 79 CA SER A 9 -9.325 3.652 -7.727 1.00 0.00 C ATOM 80 C SER A 9 -10.384 2.711 -8.293 1.00 0.00 C ATOM 81 O SER A 9 -10.938 2.939 -9.350 1.00 0.00 O ATOM 82 CB SER A 9 -9.587 5.073 -8.226 1.00 0.00 C ATOM 83 OG SER A 9 -9.097 6.004 -7.271 1.00 0.00 O ATOM 0 H SER A 9 -7.464 3.889 -8.732 1.00 0.00 H new ATOM 0 HA SER A 9 -9.367 3.638 -6.638 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.098 5.229 -9.187 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.655 5.224 -8.384 1.00 0.00 H new ATOM 0 HG SER A 9 -9.262 6.916 -7.589 1.00 0.00 H new ATOM 89 N GLU A 10 -10.668 1.654 -7.591 1.00 0.00 N ATOM 90 CA GLU A 10 -11.695 0.689 -8.078 1.00 0.00 C ATOM 91 C GLU A 10 -11.961 -0.365 -7.014 1.00 0.00 C ATOM 92 O GLU A 10 -13.059 -0.866 -6.869 1.00 0.00 O ATOM 93 CB GLU A 10 -11.205 0.019 -9.364 1.00 0.00 C ATOM 94 CG GLU A 10 -12.012 0.543 -10.553 1.00 0.00 C ATOM 95 CD GLU A 10 -13.388 -0.127 -10.570 1.00 0.00 C ATOM 96 OE1 GLU A 10 -13.960 -0.288 -9.505 1.00 0.00 O ATOM 97 OE2 GLU A 10 -13.846 -0.465 -11.649 1.00 0.00 O ATOM 0 H GLU A 10 -10.235 1.414 -6.700 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.621 1.226 -8.284 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.145 0.224 -9.512 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.313 -1.063 -9.287 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.123 1.625 -10.482 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.484 0.337 -11.484 1.00 0.00 H new ATOM 104 N TYR A 11 -10.962 -0.696 -6.276 1.00 0.00 N ATOM 105 CA TYR A 11 -11.120 -1.716 -5.205 1.00 0.00 C ATOM 106 C TYR A 11 -10.759 -1.105 -3.847 1.00 0.00 C ATOM 107 O TYR A 11 -9.615 -1.142 -3.442 1.00 0.00 O ATOM 108 CB TYR A 11 -10.214 -2.931 -5.477 1.00 0.00 C ATOM 109 CG TYR A 11 -9.142 -2.601 -6.495 1.00 0.00 C ATOM 110 CD1 TYR A 11 -9.499 -2.265 -7.806 1.00 0.00 C ATOM 111 CD2 TYR A 11 -7.789 -2.643 -6.130 1.00 0.00 C ATOM 112 CE1 TYR A 11 -8.509 -1.968 -8.750 1.00 0.00 C ATOM 113 CE2 TYR A 11 -6.800 -2.345 -7.074 1.00 0.00 C ATOM 114 CZ TYR A 11 -7.161 -2.007 -8.384 1.00 0.00 C ATOM 115 OH TYR A 11 -6.184 -1.715 -9.315 1.00 0.00 O ATOM 0 H TYR A 11 -10.024 -0.304 -6.362 1.00 0.00 H new ATOM 0 HA TYR A 11 -12.159 -2.046 -5.193 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -9.748 -3.255 -4.547 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -10.817 -3.764 -5.838 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.541 -2.235 -8.090 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.510 -2.905 -5.120 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.787 -1.709 -9.761 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.758 -2.376 -6.792 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.420 -1.295 -8.867 1.00 0.00 H new ATOM 125 N PRO A 12 -11.759 -0.583 -3.174 1.00 0.00 N ATOM 126 CA PRO A 12 -11.602 0.016 -1.833 1.00 0.00 C ATOM 127 C PRO A 12 -11.571 -1.088 -0.761 1.00 0.00 C ATOM 128 O PRO A 12 -12.074 -0.929 0.333 1.00 0.00 O ATOM 129 CB PRO A 12 -12.852 0.888 -1.682 1.00 0.00 C ATOM 130 CG PRO A 12 -13.905 0.310 -2.657 1.00 0.00 C ATOM 131 CD PRO A 12 -13.136 -0.528 -3.696 1.00 0.00 C ATOM 0 HA PRO A 12 -10.678 0.583 -1.718 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.219 0.867 -0.656 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.631 1.929 -1.920 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -14.629 -0.305 -2.123 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.463 1.111 -3.142 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.563 -1.526 -3.797 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.169 -0.066 -4.683 1.00 0.00 H new ATOM 139 N LYS A 13 -10.968 -2.197 -1.085 1.00 0.00 N ATOM 140 CA LYS A 13 -10.852 -3.338 -0.146 1.00 0.00 C ATOM 141 C LYS A 13 -9.836 -4.297 -0.773 1.00 0.00 C ATOM 142 O LYS A 13 -10.105 -4.927 -1.776 1.00 0.00 O ATOM 143 CB LYS A 13 -12.217 -4.020 0.008 1.00 0.00 C ATOM 144 CG LYS A 13 -12.013 -5.510 0.279 1.00 0.00 C ATOM 145 CD LYS A 13 -13.303 -6.121 0.836 1.00 0.00 C ATOM 146 CE LYS A 13 -13.747 -5.341 2.074 1.00 0.00 C ATOM 147 NZ LYS A 13 -14.811 -6.103 2.786 1.00 0.00 N ATOM 0 H LYS A 13 -10.537 -2.361 -1.995 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.531 -3.021 0.846 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.774 -3.563 0.826 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.809 -3.881 -0.897 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.727 -6.020 -0.641 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.198 -5.651 0.989 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.086 -6.096 0.078 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.140 -7.168 1.092 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.898 -5.176 2.737 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.120 -4.359 1.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.113 -5.573 3.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.624 -6.239 2.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.439 -7.030 3.076 1.00 0.00 H new ATOM 161 N CYS A 14 -8.659 -4.377 -0.230 1.00 0.00 N ATOM 162 CA CYS A 14 -7.625 -5.251 -0.844 1.00 0.00 C ATOM 163 C CYS A 14 -6.682 -5.788 0.229 1.00 0.00 C ATOM 164 O CYS A 14 -5.525 -5.423 0.293 1.00 0.00 O ATOM 165 CB CYS A 14 -6.811 -4.439 -1.863 1.00 0.00 C ATOM 166 SG CYS A 14 -7.852 -3.184 -2.656 1.00 0.00 S ATOM 0 H CYS A 14 -8.367 -3.877 0.610 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.119 -6.087 -1.339 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.969 -3.959 -1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.396 -5.106 -2.619 1.00 0.00 H new ATOM 171 N ALA A 15 -7.161 -6.662 1.060 1.00 0.00 N ATOM 172 CA ALA A 15 -6.285 -7.239 2.119 1.00 0.00 C ATOM 173 C ALA A 15 -5.578 -8.471 1.548 1.00 0.00 C ATOM 174 O ALA A 15 -5.907 -9.596 1.867 1.00 0.00 O ATOM 175 CB ALA A 15 -7.139 -7.647 3.322 1.00 0.00 C ATOM 0 H ALA A 15 -8.122 -7.005 1.056 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.549 -6.502 2.439 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.499 -8.069 4.096 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.655 -6.771 3.715 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.872 -8.392 3.012 1.00 0.00 H new ATOM 181 N CYS A 16 -4.612 -8.262 0.689 1.00 0.00 N ATOM 182 CA CYS A 16 -3.885 -9.411 0.072 1.00 0.00 C ATOM 183 C CYS A 16 -2.799 -9.921 1.024 1.00 0.00 C ATOM 184 O CYS A 16 -2.304 -9.198 1.866 1.00 0.00 O ATOM 185 CB CYS A 16 -3.231 -8.955 -1.235 1.00 0.00 C ATOM 186 SG CYS A 16 -4.509 -8.581 -2.461 1.00 0.00 S ATOM 0 H CYS A 16 -4.295 -7.340 0.388 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.595 -10.214 -0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.616 -8.073 -1.056 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.569 -9.734 -1.612 1.00 0.00 H new ATOM 191 N THR A 17 -2.425 -11.165 0.887 1.00 0.00 N ATOM 192 CA THR A 17 -1.367 -11.734 1.770 1.00 0.00 C ATOM 193 C THR A 17 -0.788 -12.995 1.118 1.00 0.00 C ATOM 194 O THR A 17 -0.869 -14.078 1.665 1.00 0.00 O ATOM 195 CB THR A 17 -1.972 -12.095 3.130 1.00 0.00 C ATOM 196 OG1 THR A 17 -3.258 -11.502 3.246 1.00 0.00 O ATOM 197 CG2 THR A 17 -1.067 -11.578 4.251 1.00 0.00 C ATOM 0 H THR A 17 -2.808 -11.813 0.199 1.00 0.00 H new ATOM 0 HA THR A 17 -0.576 -10.998 1.911 1.00 0.00 H new ATOM 0 HB THR A 17 -2.061 -13.178 3.211 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.648 -11.733 4.115 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.501 -11.837 5.217 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.081 -12.034 4.162 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.974 -10.495 4.173 1.00 0.00 H new ATOM 205 N MET A 18 -0.209 -12.868 -0.048 1.00 0.00 N ATOM 206 CA MET A 18 0.365 -14.067 -0.727 1.00 0.00 C ATOM 207 C MET A 18 1.745 -13.731 -1.300 1.00 0.00 C ATOM 208 O MET A 18 2.761 -14.155 -0.784 1.00 0.00 O ATOM 209 CB MET A 18 -0.567 -14.509 -1.859 1.00 0.00 C ATOM 210 CG MET A 18 -0.513 -16.030 -2.003 1.00 0.00 C ATOM 211 SD MET A 18 -1.297 -16.517 -3.562 1.00 0.00 S ATOM 212 CE MET A 18 -2.653 -17.479 -2.848 1.00 0.00 C ATOM 0 H MET A 18 -0.109 -11.990 -0.557 1.00 0.00 H new ATOM 0 HA MET A 18 0.466 -14.875 -0.002 1.00 0.00 H new ATOM 0 HB2 MET A 18 -1.588 -14.189 -1.649 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.270 -14.034 -2.794 1.00 0.00 H new ATOM 0 HG2 MET A 18 0.522 -16.372 -1.982 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.022 -16.504 -1.164 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.275 -17.881 -3.648 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.245 -18.300 -2.258 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.257 -16.837 -2.207 1.00 0.00 H new ATOM 222 N GLU A 19 1.792 -12.977 -2.361 1.00 0.00 N ATOM 223 CA GLU A 19 3.109 -12.617 -2.966 1.00 0.00 C ATOM 224 C GLU A 19 3.890 -11.727 -1.997 1.00 0.00 C ATOM 225 O GLU A 19 3.318 -10.978 -1.230 1.00 0.00 O ATOM 226 CB GLU A 19 2.881 -11.863 -4.280 1.00 0.00 C ATOM 227 CG GLU A 19 4.001 -12.204 -5.266 1.00 0.00 C ATOM 228 CD GLU A 19 3.822 -11.388 -6.549 1.00 0.00 C ATOM 229 OE1 GLU A 19 2.758 -11.475 -7.139 1.00 0.00 O ATOM 230 OE2 GLU A 19 4.753 -10.692 -6.919 1.00 0.00 O ATOM 0 H GLU A 19 0.976 -12.593 -2.838 1.00 0.00 H new ATOM 0 HA GLU A 19 3.677 -13.526 -3.163 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.914 -12.134 -4.704 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.859 -10.789 -4.096 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.971 -11.989 -4.818 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.985 -13.269 -5.496 1.00 0.00 H new ATOM 237 N TYR A 20 5.194 -11.801 -2.023 1.00 0.00 N ATOM 238 CA TYR A 20 6.003 -10.954 -1.100 1.00 0.00 C ATOM 239 C TYR A 20 6.361 -9.638 -1.792 1.00 0.00 C ATOM 240 O TYR A 20 7.055 -9.616 -2.788 1.00 0.00 O ATOM 241 CB TYR A 20 7.289 -11.685 -0.713 1.00 0.00 C ATOM 242 CG TYR A 20 7.679 -11.296 0.693 1.00 0.00 C ATOM 243 CD1 TYR A 20 6.753 -11.420 1.736 1.00 0.00 C ATOM 244 CD2 TYR A 20 8.964 -10.805 0.952 1.00 0.00 C ATOM 245 CE1 TYR A 20 7.113 -11.053 3.040 1.00 0.00 C ATOM 246 CE2 TYR A 20 9.324 -10.440 2.255 1.00 0.00 C ATOM 247 CZ TYR A 20 8.399 -10.563 3.298 1.00 0.00 C ATOM 248 OH TYR A 20 8.754 -10.201 4.582 1.00 0.00 O ATOM 0 H TYR A 20 5.732 -12.409 -2.641 1.00 0.00 H new ATOM 0 HA TYR A 20 5.419 -10.750 -0.203 1.00 0.00 H new ATOM 0 HB2 TYR A 20 7.142 -12.763 -0.777 1.00 0.00 H new ATOM 0 HB3 TYR A 20 8.089 -11.431 -1.408 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.761 -11.798 1.536 1.00 0.00 H new ATOM 0 HD2 TYR A 20 9.678 -10.708 0.147 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.399 -11.148 3.845 1.00 0.00 H new ATOM 0 HE2 TYR A 20 10.316 -10.063 2.455 1.00 0.00 H new ATOM 0 HH TYR A 20 9.681 -9.883 4.588 1.00 0.00 H new ATOM 258 N ARG A 21 5.896 -8.544 -1.261 1.00 0.00 N ATOM 259 CA ARG A 21 6.202 -7.218 -1.868 1.00 0.00 C ATOM 260 C ARG A 21 6.112 -6.147 -0.777 1.00 0.00 C ATOM 261 O ARG A 21 5.105 -5.479 -0.647 1.00 0.00 O ATOM 262 CB ARG A 21 5.185 -6.913 -2.973 1.00 0.00 C ATOM 263 CG ARG A 21 5.734 -7.381 -4.323 1.00 0.00 C ATOM 264 CD ARG A 21 4.587 -7.489 -5.331 1.00 0.00 C ATOM 265 NE ARG A 21 3.641 -8.552 -4.893 1.00 0.00 N ATOM 266 CZ ARG A 21 2.618 -8.864 -5.641 1.00 0.00 C ATOM 267 NH1 ARG A 21 2.763 -8.957 -6.935 1.00 0.00 N ATOM 268 NH2 ARG A 21 1.452 -9.082 -5.097 1.00 0.00 N ATOM 0 H ARG A 21 5.312 -8.510 -0.425 1.00 0.00 H new ATOM 0 HA ARG A 21 7.203 -7.227 -2.298 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.241 -7.414 -2.760 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.978 -5.843 -3.005 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.485 -6.679 -4.685 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.227 -8.347 -4.212 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.067 -6.534 -5.410 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.979 -7.721 -6.321 1.00 0.00 H new ATOM 0 HE ARG A 21 3.792 -9.036 -4.008 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.674 -8.786 -7.360 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.965 -9.201 -7.521 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.339 -9.009 -4.086 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.653 -9.326 -5.683 1.00 0.00 H new ATOM 282 N PRO A 22 7.169 -6.028 -0.013 1.00 0.00 N ATOM 283 CA PRO A 22 7.247 -5.059 1.095 1.00 0.00 C ATOM 284 C PRO A 22 7.495 -3.642 0.571 1.00 0.00 C ATOM 285 O PRO A 22 8.618 -3.243 0.334 1.00 0.00 O ATOM 286 CB PRO A 22 8.438 -5.554 1.921 1.00 0.00 C ATOM 287 CG PRO A 22 9.307 -6.406 0.967 1.00 0.00 C ATOM 288 CD PRO A 22 8.387 -6.847 -0.187 1.00 0.00 C ATOM 0 HA PRO A 22 6.324 -5.002 1.672 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.008 -4.716 2.321 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.101 -6.146 2.772 1.00 0.00 H new ATOM 0 HG2 PRO A 22 10.151 -5.828 0.591 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.719 -7.271 1.486 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.851 -6.669 -1.157 1.00 0.00 H new ATOM 0 HD3 PRO A 22 8.162 -7.912 -0.132 1.00 0.00 H new ATOM 296 N LEU A 23 6.453 -2.875 0.403 1.00 0.00 N ATOM 297 CA LEU A 23 6.623 -1.479 -0.089 1.00 0.00 C ATOM 298 C LEU A 23 6.642 -0.534 1.112 1.00 0.00 C ATOM 299 O LEU A 23 5.737 -0.533 1.921 1.00 0.00 O ATOM 300 CB LEU A 23 5.451 -1.108 -1.002 1.00 0.00 C ATOM 301 CG LEU A 23 5.308 -2.159 -2.103 1.00 0.00 C ATOM 302 CD1 LEU A 23 4.245 -1.707 -3.107 1.00 0.00 C ATOM 303 CD2 LEU A 23 6.647 -2.329 -2.823 1.00 0.00 C ATOM 0 H LEU A 23 5.490 -3.156 0.586 1.00 0.00 H new ATOM 0 HA LEU A 23 7.555 -1.397 -0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.530 -1.046 -0.422 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.617 -0.125 -1.443 1.00 0.00 H new ATOM 0 HG LEU A 23 5.009 -3.109 -1.660 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.144 -2.457 -3.892 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.290 -1.585 -2.596 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.543 -0.757 -3.550 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.545 -3.078 -3.608 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.946 -1.378 -3.265 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.405 -2.652 -2.110 1.00 0.00 H new ATOM 315 N CYS A 24 7.656 0.273 1.244 1.00 0.00 N ATOM 316 CA CYS A 24 7.694 1.202 2.406 1.00 0.00 C ATOM 317 C CYS A 24 6.978 2.496 2.032 1.00 0.00 C ATOM 318 O CYS A 24 7.589 3.463 1.623 1.00 0.00 O ATOM 319 CB CYS A 24 9.146 1.500 2.779 1.00 0.00 C ATOM 320 SG CYS A 24 9.646 0.410 4.132 1.00 0.00 S ATOM 0 H CYS A 24 8.451 0.330 0.607 1.00 0.00 H new ATOM 0 HA CYS A 24 7.197 0.744 3.261 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.794 1.349 1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.251 2.543 3.078 1.00 0.00 H new ATOM 325 N GLY A 25 5.680 2.517 2.167 1.00 0.00 N ATOM 326 CA GLY A 25 4.909 3.740 1.817 1.00 0.00 C ATOM 327 C GLY A 25 5.586 4.961 2.435 1.00 0.00 C ATOM 328 O GLY A 25 6.182 4.879 3.490 1.00 0.00 O ATOM 0 H GLY A 25 5.119 1.735 2.506 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.853 3.851 0.734 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.885 3.655 2.182 1.00 0.00 H new ATOM 332 N SER A 26 5.496 6.092 1.788 1.00 0.00 N ATOM 333 CA SER A 26 6.135 7.324 2.336 1.00 0.00 C ATOM 334 C SER A 26 5.678 7.550 3.781 1.00 0.00 C ATOM 335 O SER A 26 6.285 8.298 4.522 1.00 0.00 O ATOM 336 CB SER A 26 5.737 8.527 1.483 1.00 0.00 C ATOM 337 OG SER A 26 6.763 9.509 1.544 1.00 0.00 O ATOM 0 H SER A 26 5.007 6.216 0.902 1.00 0.00 H new ATOM 0 HA SER A 26 7.218 7.204 2.317 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.576 8.217 0.450 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.796 8.945 1.841 1.00 0.00 H new ATOM 0 HG SER A 26 6.528 10.264 0.965 1.00 0.00 H new ATOM 343 N ASP A 27 4.615 6.911 4.192 1.00 0.00 N ATOM 344 CA ASP A 27 4.128 7.091 5.588 1.00 0.00 C ATOM 345 C ASP A 27 4.877 6.136 6.523 1.00 0.00 C ATOM 346 O ASP A 27 4.414 5.819 7.600 1.00 0.00 O ATOM 347 CB ASP A 27 2.631 6.781 5.642 1.00 0.00 C ATOM 348 CG ASP A 27 2.409 5.291 5.374 1.00 0.00 C ATOM 349 OD1 ASP A 27 3.341 4.644 4.923 1.00 0.00 O ATOM 350 OD2 ASP A 27 1.310 4.821 5.623 1.00 0.00 O ATOM 0 H ASP A 27 4.063 6.272 3.620 1.00 0.00 H new ATOM 0 HA ASP A 27 4.305 8.119 5.905 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.228 7.050 6.618 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.098 7.378 4.902 1.00 0.00 H new ATOM 355 N ASN A 28 6.029 5.673 6.121 1.00 0.00 N ATOM 356 CA ASN A 28 6.800 4.738 6.985 1.00 0.00 C ATOM 357 C ASN A 28 5.958 3.493 7.259 1.00 0.00 C ATOM 358 O ASN A 28 5.954 2.964 8.353 1.00 0.00 O ATOM 359 CB ASN A 28 7.135 5.428 8.309 1.00 0.00 C ATOM 360 CG ASN A 28 8.636 5.317 8.578 1.00 0.00 C ATOM 361 OD1 ASN A 28 9.310 6.314 8.751 1.00 0.00 O ATOM 362 ND2 ASN A 28 9.192 4.138 8.622 1.00 0.00 N ATOM 0 H ASN A 28 6.469 5.903 5.230 1.00 0.00 H new ATOM 0 HA ASN A 28 7.723 4.451 6.481 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.839 6.476 8.270 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.574 4.968 9.123 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.192 4.052 8.802 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.626 3.302 8.477 1.00 0.00 H new ATOM 369 N LYS A 29 5.235 3.023 6.278 1.00 0.00 N ATOM 370 CA LYS A 29 4.389 1.817 6.502 1.00 0.00 C ATOM 371 C LYS A 29 4.797 0.692 5.552 1.00 0.00 C ATOM 372 O LYS A 29 4.859 0.867 4.353 1.00 0.00 O ATOM 373 CB LYS A 29 2.922 2.173 6.261 1.00 0.00 C ATOM 374 CG LYS A 29 2.042 1.347 7.198 1.00 0.00 C ATOM 375 CD LYS A 29 1.523 0.112 6.457 1.00 0.00 C ATOM 376 CE LYS A 29 1.505 -1.089 7.405 1.00 0.00 C ATOM 377 NZ LYS A 29 0.212 -1.121 8.146 1.00 0.00 N ATOM 0 H LYS A 29 5.194 3.419 5.339 1.00 0.00 H new ATOM 0 HA LYS A 29 4.527 1.479 7.529 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.761 3.237 6.435 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.654 1.976 5.223 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.612 1.044 8.076 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.206 1.949 7.553 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.520 0.301 6.074 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.157 -0.101 5.597 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.636 -2.013 6.841 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.337 -1.024 8.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.201 -1.938 8.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.105 -0.245 8.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.574 -1.203 7.470 1.00 0.00 H new ATOM 391 N THR A 30 5.062 -0.470 6.081 1.00 0.00 N ATOM 392 CA THR A 30 5.449 -1.612 5.211 1.00 0.00 C ATOM 393 C THR A 30 4.178 -2.309 4.719 1.00 0.00 C ATOM 394 O THR A 30 3.346 -2.726 5.499 1.00 0.00 O ATOM 395 CB THR A 30 6.304 -2.598 6.012 1.00 0.00 C ATOM 396 OG1 THR A 30 7.418 -1.913 6.567 1.00 0.00 O ATOM 397 CG2 THR A 30 6.796 -3.717 5.092 1.00 0.00 C ATOM 0 H THR A 30 5.027 -0.677 7.079 1.00 0.00 H new ATOM 0 HA THR A 30 6.026 -1.253 4.358 1.00 0.00 H new ATOM 0 HB THR A 30 5.705 -3.030 6.814 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.039 -2.562 6.958 1.00 0.00 H new ATOM 0 HG21 THR A 30 7.404 -4.417 5.664 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.940 -4.242 4.668 1.00 0.00 H new ATOM 0 HG23 THR A 30 7.395 -3.290 4.288 1.00 0.00 H new ATOM 405 N TYR A 31 4.012 -2.425 3.430 1.00 0.00 N ATOM 406 CA TYR A 31 2.792 -3.077 2.891 1.00 0.00 C ATOM 407 C TYR A 31 3.128 -4.495 2.426 1.00 0.00 C ATOM 408 O TYR A 31 4.247 -4.789 2.056 1.00 0.00 O ATOM 409 CB TYR A 31 2.274 -2.257 1.711 1.00 0.00 C ATOM 410 CG TYR A 31 1.486 -1.075 2.224 1.00 0.00 C ATOM 411 CD1 TYR A 31 0.205 -1.262 2.756 1.00 0.00 C ATOM 412 CD2 TYR A 31 2.041 0.210 2.167 1.00 0.00 C ATOM 413 CE1 TYR A 31 -0.522 -0.163 3.232 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.315 1.308 2.644 1.00 0.00 C ATOM 415 CZ TYR A 31 0.034 1.121 3.175 1.00 0.00 C ATOM 416 OH TYR A 31 -0.682 2.204 3.645 1.00 0.00 O ATOM 0 H TYR A 31 4.673 -2.094 2.727 1.00 0.00 H new ATOM 0 HA TYR A 31 2.028 -3.130 3.667 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.108 -1.913 1.100 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.645 -2.877 1.072 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.223 -2.253 2.800 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.029 0.354 1.755 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.511 -0.306 3.643 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.743 2.299 2.602 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.121 2.727 4.256 1.00 0.00 H new ATOM 426 N GLY A 32 2.167 -5.377 2.444 1.00 0.00 N ATOM 427 CA GLY A 32 2.431 -6.775 2.005 1.00 0.00 C ATOM 428 C GLY A 32 2.560 -6.824 0.482 1.00 0.00 C ATOM 429 O GLY A 32 3.172 -7.718 -0.067 1.00 0.00 O ATOM 0 H GLY A 32 1.210 -5.189 2.744 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.345 -7.145 2.469 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.621 -7.428 2.332 1.00 0.00 H new ATOM 433 N ASN A 33 1.988 -5.876 -0.210 1.00 0.00 N ATOM 434 CA ASN A 33 2.085 -5.887 -1.696 1.00 0.00 C ATOM 435 C ASN A 33 1.350 -4.677 -2.276 1.00 0.00 C ATOM 436 O ASN A 33 0.620 -3.990 -1.591 1.00 0.00 O ATOM 437 CB ASN A 33 1.453 -7.172 -2.233 1.00 0.00 C ATOM 438 CG ASN A 33 0.157 -7.456 -1.471 1.00 0.00 C ATOM 439 OD1 ASN A 33 -0.717 -6.614 -1.403 1.00 0.00 O ATOM 440 ND2 ASN A 33 -0.006 -8.614 -0.890 1.00 0.00 N ATOM 0 H ASN A 33 1.461 -5.099 0.188 1.00 0.00 H new ATOM 0 HA ASN A 33 3.134 -5.841 -1.989 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.247 -7.072 -3.299 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.145 -8.006 -2.119 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.867 -8.812 -0.379 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.727 -9.321 -0.947 1.00 0.00 H new ATOM 447 N LYS A 34 1.546 -4.414 -3.538 1.00 0.00 N ATOM 448 CA LYS A 34 0.873 -3.254 -4.186 1.00 0.00 C ATOM 449 C LYS A 34 -0.642 -3.403 -4.079 1.00 0.00 C ATOM 450 O LYS A 34 -1.379 -2.470 -4.310 1.00 0.00 O ATOM 451 CB LYS A 34 1.276 -3.186 -5.661 1.00 0.00 C ATOM 452 CG LYS A 34 2.159 -1.959 -5.898 1.00 0.00 C ATOM 453 CD LYS A 34 3.121 -2.237 -7.056 1.00 0.00 C ATOM 454 CE LYS A 34 4.429 -1.476 -6.830 1.00 0.00 C ATOM 455 NZ LYS A 34 4.831 -0.796 -8.092 1.00 0.00 N ATOM 0 H LYS A 34 2.150 -4.959 -4.154 1.00 0.00 H new ATOM 0 HA LYS A 34 1.179 -2.338 -3.681 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.812 -4.092 -5.944 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.387 -3.133 -6.289 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.540 -1.091 -6.126 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.720 -1.722 -4.994 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.319 -3.306 -7.129 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.669 -1.931 -7.999 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.303 -0.743 -6.033 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.212 -2.164 -6.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.720 -0.278 -7.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.967 -1.505 -8.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.087 -0.129 -8.379 1.00 0.00 H new ATOM 469 N CYS A 35 -1.118 -4.562 -3.724 1.00 0.00 N ATOM 470 CA CYS A 35 -2.583 -4.746 -3.586 1.00 0.00 C ATOM 471 C CYS A 35 -3.022 -4.041 -2.303 1.00 0.00 C ATOM 472 O CYS A 35 -4.069 -3.425 -2.234 1.00 0.00 O ATOM 473 CB CYS A 35 -2.877 -6.250 -3.517 1.00 0.00 C ATOM 474 SG CYS A 35 -4.442 -6.571 -2.660 1.00 0.00 S ATOM 0 H CYS A 35 -0.554 -5.388 -3.524 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.127 -4.324 -4.431 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.920 -6.662 -4.525 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.064 -6.759 -2.999 1.00 0.00 H new ATOM 479 N ASN A 36 -2.205 -4.119 -1.293 1.00 0.00 N ATOM 480 CA ASN A 36 -2.536 -3.455 -0.007 1.00 0.00 C ATOM 481 C ASN A 36 -2.182 -1.972 -0.108 1.00 0.00 C ATOM 482 O ASN A 36 -2.734 -1.139 0.585 1.00 0.00 O ATOM 483 CB ASN A 36 -1.715 -4.102 1.109 1.00 0.00 C ATOM 484 CG ASN A 36 -2.619 -4.393 2.306 1.00 0.00 C ATOM 485 OD1 ASN A 36 -2.723 -3.591 3.213 1.00 0.00 O ATOM 486 ND2 ASN A 36 -3.283 -5.515 2.348 1.00 0.00 N ATOM 0 H ASN A 36 -1.316 -4.618 -1.304 1.00 0.00 H new ATOM 0 HA ASN A 36 -3.599 -3.562 0.210 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.260 -5.025 0.751 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.902 -3.440 1.407 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.890 -5.719 3.142 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.196 -6.188 1.587 1.00 0.00 H new ATOM 493 N PHE A 37 -1.262 -1.639 -0.971 1.00 0.00 N ATOM 494 CA PHE A 37 -0.859 -0.214 -1.130 1.00 0.00 C ATOM 495 C PHE A 37 -1.879 0.511 -2.005 1.00 0.00 C ATOM 496 O PHE A 37 -2.148 1.683 -1.827 1.00 0.00 O ATOM 497 CB PHE A 37 0.514 -0.149 -1.804 1.00 0.00 C ATOM 498 CG PHE A 37 1.001 1.281 -1.804 1.00 0.00 C ATOM 499 CD1 PHE A 37 0.387 2.221 -2.641 1.00 0.00 C ATOM 500 CD2 PHE A 37 2.060 1.670 -0.973 1.00 0.00 C ATOM 501 CE1 PHE A 37 0.831 3.549 -2.648 1.00 0.00 C ATOM 502 CE2 PHE A 37 2.504 2.999 -0.980 1.00 0.00 C ATOM 503 CZ PHE A 37 1.889 3.938 -1.819 1.00 0.00 C ATOM 0 H PHE A 37 -0.770 -2.297 -1.576 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.814 0.261 -0.150 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.222 -0.787 -1.275 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.449 -0.523 -2.826 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.429 1.922 -3.281 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.534 0.946 -0.327 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.357 4.273 -3.294 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.320 3.300 -0.339 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.232 4.962 -1.826 1.00 0.00 H new ATOM 513 N CYS A 38 -2.449 -0.180 -2.947 1.00 0.00 N ATOM 514 CA CYS A 38 -3.451 0.456 -3.836 1.00 0.00 C ATOM 515 C CYS A 38 -4.746 0.641 -3.057 1.00 0.00 C ATOM 516 O CYS A 38 -5.529 1.526 -3.337 1.00 0.00 O ATOM 517 CB CYS A 38 -3.703 -0.442 -5.050 1.00 0.00 C ATOM 518 SG CYS A 38 -2.656 0.098 -6.424 1.00 0.00 S ATOM 0 H CYS A 38 -2.262 -1.164 -3.140 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.084 1.423 -4.180 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.486 -1.480 -4.799 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.753 -0.396 -5.339 1.00 0.00 H new ATOM 523 N CYS A 39 -4.978 -0.180 -2.070 1.00 0.00 N ATOM 524 CA CYS A 39 -6.224 -0.028 -1.276 1.00 0.00 C ATOM 525 C CYS A 39 -6.016 1.055 -0.225 1.00 0.00 C ATOM 526 O CYS A 39 -6.884 1.867 0.024 1.00 0.00 O ATOM 527 CB CYS A 39 -6.595 -1.350 -0.610 1.00 0.00 C ATOM 528 SG CYS A 39 -8.221 -1.830 -1.202 1.00 0.00 S ATOM 0 H CYS A 39 -4.364 -0.942 -1.783 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.042 0.260 -1.937 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.860 -2.118 -0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.600 -1.242 0.475 1.00 0.00 H new ATOM 533 N ALA A 40 -4.862 1.096 0.372 1.00 0.00 N ATOM 534 CA ALA A 40 -4.599 2.155 1.379 1.00 0.00 C ATOM 535 C ALA A 40 -4.630 3.500 0.656 1.00 0.00 C ATOM 536 O ALA A 40 -4.821 4.541 1.254 1.00 0.00 O ATOM 537 CB ALA A 40 -3.223 1.937 2.012 1.00 0.00 C ATOM 0 H ALA A 40 -4.093 0.446 0.208 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.350 2.128 2.169 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.034 2.716 2.750 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.197 0.962 2.499 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.456 1.977 1.238 1.00 0.00 H new ATOM 543 N VAL A 41 -4.454 3.476 -0.639 1.00 0.00 N ATOM 544 CA VAL A 41 -4.481 4.736 -1.428 1.00 0.00 C ATOM 545 C VAL A 41 -5.935 5.174 -1.622 1.00 0.00 C ATOM 546 O VAL A 41 -6.268 6.333 -1.477 1.00 0.00 O ATOM 547 CB VAL A 41 -3.821 4.491 -2.790 1.00 0.00 C ATOM 548 CG1 VAL A 41 -4.187 5.621 -3.756 1.00 0.00 C ATOM 549 CG2 VAL A 41 -2.302 4.450 -2.617 1.00 0.00 C ATOM 0 H VAL A 41 -4.292 2.630 -1.185 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.936 5.520 -0.901 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.174 3.542 -3.194 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.715 5.441 -4.722 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.269 5.656 -3.882 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.838 6.572 -3.353 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.830 4.276 -3.584 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.956 5.400 -2.210 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.035 3.644 -1.933 1.00 0.00 H new ATOM 559 N VAL A 42 -6.804 4.255 -1.945 1.00 0.00 N ATOM 560 CA VAL A 42 -8.236 4.620 -2.143 1.00 0.00 C ATOM 561 C VAL A 42 -8.785 5.224 -0.851 1.00 0.00 C ATOM 562 O VAL A 42 -9.691 6.035 -0.869 1.00 0.00 O ATOM 563 CB VAL A 42 -9.050 3.374 -2.512 1.00 0.00 C ATOM 564 CG1 VAL A 42 -10.506 3.771 -2.761 1.00 0.00 C ATOM 565 CG2 VAL A 42 -8.470 2.748 -3.782 1.00 0.00 C ATOM 0 H VAL A 42 -6.585 3.268 -2.080 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.313 5.346 -2.952 1.00 0.00 H new ATOM 0 HB VAL A 42 -9.004 2.654 -1.695 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.085 2.885 -3.023 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -10.920 4.221 -1.859 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.552 4.490 -3.579 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.047 1.862 -4.047 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.518 3.469 -4.598 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.432 2.466 -3.607 1.00 0.00 H new ATOM 575 N GLU A 43 -8.242 4.842 0.273 1.00 0.00 N ATOM 576 CA GLU A 43 -8.730 5.403 1.564 1.00 0.00 C ATOM 577 C GLU A 43 -7.939 6.672 1.890 1.00 0.00 C ATOM 578 O GLU A 43 -8.358 7.489 2.685 1.00 0.00 O ATOM 579 CB GLU A 43 -8.530 4.374 2.678 1.00 0.00 C ATOM 580 CG GLU A 43 -9.172 3.046 2.271 1.00 0.00 C ATOM 581 CD GLU A 43 -10.690 3.141 2.430 1.00 0.00 C ATOM 582 OE1 GLU A 43 -11.135 3.451 3.522 1.00 0.00 O ATOM 583 OE2 GLU A 43 -11.383 2.898 1.455 1.00 0.00 O ATOM 0 H GLU A 43 -7.482 4.166 0.353 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.790 5.642 1.483 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.466 4.232 2.869 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.975 4.736 3.605 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.918 2.809 1.238 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.781 2.237 2.888 1.00 0.00 H new ATOM 590 N SER A 44 -6.798 6.841 1.279 1.00 0.00 N ATOM 591 CA SER A 44 -5.979 8.056 1.550 1.00 0.00 C ATOM 592 C SER A 44 -6.355 9.159 0.558 1.00 0.00 C ATOM 593 O SER A 44 -5.730 10.198 0.503 1.00 0.00 O ATOM 594 CB SER A 44 -4.496 7.716 1.396 1.00 0.00 C ATOM 595 OG SER A 44 -3.863 7.788 2.667 1.00 0.00 O ATOM 0 H SER A 44 -6.398 6.190 0.604 1.00 0.00 H new ATOM 0 HA SER A 44 -6.169 8.402 2.566 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.382 6.717 0.976 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.022 8.410 0.701 1.00 0.00 H new ATOM 0 HG SER A 44 -2.978 8.197 2.569 1.00 0.00 H new ATOM 601 N ASN A 45 -7.374 8.940 -0.228 1.00 0.00 N ATOM 602 CA ASN A 45 -7.789 9.972 -1.212 1.00 0.00 C ATOM 603 C ASN A 45 -6.654 10.205 -2.210 1.00 0.00 C ATOM 604 O ASN A 45 -6.375 11.322 -2.600 1.00 0.00 O ATOM 605 CB ASN A 45 -8.103 11.272 -0.475 1.00 0.00 C ATOM 606 CG ASN A 45 -9.610 11.375 -0.233 1.00 0.00 C ATOM 607 OD1 ASN A 45 -10.109 10.903 0.769 1.00 0.00 O ATOM 608 ND2 ASN A 45 -10.359 11.977 -1.115 1.00 0.00 N ATOM 0 H ASN A 45 -7.936 8.089 -0.229 1.00 0.00 H new ATOM 0 HA ASN A 45 -8.677 9.636 -1.748 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.569 11.301 0.475 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.759 12.125 -1.060 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.365 12.052 -0.964 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.939 12.373 -1.956 1.00 0.00 H new ATOM 615 N GLY A 46 -5.996 9.157 -2.626 1.00 0.00 N ATOM 616 CA GLY A 46 -4.878 9.313 -3.597 1.00 0.00 C ATOM 617 C GLY A 46 -3.821 10.252 -3.016 1.00 0.00 C ATOM 618 O GLY A 46 -3.089 10.900 -3.738 1.00 0.00 O ATOM 0 H GLY A 46 -6.186 8.198 -2.334 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.435 8.341 -3.816 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.254 9.711 -4.539 1.00 0.00 H new ATOM 622 N THR A 47 -3.735 10.336 -1.717 1.00 0.00 N ATOM 623 CA THR A 47 -2.722 11.239 -1.100 1.00 0.00 C ATOM 624 C THR A 47 -1.559 10.412 -0.543 1.00 0.00 C ATOM 625 O THR A 47 -0.530 10.942 -0.174 1.00 0.00 O ATOM 626 CB THR A 47 -3.375 12.051 0.027 1.00 0.00 C ATOM 627 OG1 THR A 47 -2.579 13.193 0.306 1.00 0.00 O ATOM 628 CG2 THR A 47 -3.498 11.194 1.289 1.00 0.00 C ATOM 0 H THR A 47 -4.319 9.821 -1.058 1.00 0.00 H new ATOM 0 HA THR A 47 -2.339 11.922 -1.858 1.00 0.00 H new ATOM 0 HB THR A 47 -4.370 12.364 -0.288 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.631 12.951 0.254 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.962 11.779 2.083 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.112 10.319 1.076 1.00 0.00 H new ATOM 0 HG23 THR A 47 -2.507 10.872 1.608 1.00 0.00 H new ATOM 636 N LEU A 48 -1.711 9.117 -0.480 1.00 0.00 N ATOM 637 CA LEU A 48 -0.609 8.264 0.053 1.00 0.00 C ATOM 638 C LEU A 48 0.510 8.169 -0.986 1.00 0.00 C ATOM 639 O LEU A 48 0.269 8.218 -2.176 1.00 0.00 O ATOM 640 CB LEU A 48 -1.142 6.861 0.353 1.00 0.00 C ATOM 641 CG LEU A 48 -0.221 6.174 1.362 1.00 0.00 C ATOM 642 CD1 LEU A 48 -0.162 7.004 2.645 1.00 0.00 C ATOM 643 CD2 LEU A 48 -0.766 4.781 1.682 1.00 0.00 C ATOM 0 H LEU A 48 -2.548 8.613 -0.774 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.221 8.708 0.970 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.155 6.922 0.751 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.195 6.276 -0.565 1.00 0.00 H new ATOM 0 HG LEU A 48 0.780 6.085 0.940 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.494 6.515 3.365 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.225 7.998 2.418 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.163 7.092 3.068 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.110 4.290 2.401 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.767 4.870 2.105 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.810 4.189 0.768 1.00 0.00 H new ATOM 655 N THR A 49 1.732 8.032 -0.549 1.00 0.00 N ATOM 656 CA THR A 49 2.858 7.934 -1.518 1.00 0.00 C ATOM 657 C THR A 49 3.751 6.743 -1.155 1.00 0.00 C ATOM 658 O THR A 49 3.387 5.902 -0.359 1.00 0.00 O ATOM 659 CB THR A 49 3.679 9.226 -1.479 1.00 0.00 C ATOM 660 OG1 THR A 49 4.021 9.527 -0.135 1.00 0.00 O ATOM 661 CG2 THR A 49 2.856 10.374 -2.065 1.00 0.00 C ATOM 0 H THR A 49 1.998 7.984 0.435 1.00 0.00 H new ATOM 0 HA THR A 49 2.459 7.789 -2.522 1.00 0.00 H new ATOM 0 HB THR A 49 4.588 9.096 -2.066 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.664 10.266 -0.119 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.442 11.293 -2.037 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.593 10.143 -3.097 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.946 10.505 -1.479 1.00 0.00 H new ATOM 669 N LEU A 50 4.916 6.667 -1.740 1.00 0.00 N ATOM 670 CA LEU A 50 5.838 5.534 -1.441 1.00 0.00 C ATOM 671 C LEU A 50 7.117 6.081 -0.805 1.00 0.00 C ATOM 672 O LEU A 50 7.354 7.273 -0.793 1.00 0.00 O ATOM 673 CB LEU A 50 6.183 4.808 -2.743 1.00 0.00 C ATOM 674 CG LEU A 50 6.887 3.489 -2.426 1.00 0.00 C ATOM 675 CD1 LEU A 50 6.076 2.711 -1.387 1.00 0.00 C ATOM 676 CD2 LEU A 50 7.004 2.658 -3.706 1.00 0.00 C ATOM 0 H LEU A 50 5.270 7.344 -2.415 1.00 0.00 H new ATOM 0 HA LEU A 50 5.358 4.838 -0.753 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.276 4.618 -3.316 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.826 5.435 -3.361 1.00 0.00 H new ATOM 0 HG LEU A 50 7.881 3.694 -2.029 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.579 1.771 -1.162 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.989 3.303 -0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.081 2.505 -1.782 1.00 0.00 H new ATOM 0 HD21 LEU A 50 7.506 1.716 -3.484 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.008 2.455 -4.100 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.581 3.211 -4.447 1.00 0.00 H new ATOM 688 N SER A 51 7.945 5.223 -0.274 1.00 0.00 N ATOM 689 CA SER A 51 9.202 5.705 0.361 1.00 0.00 C ATOM 690 C SER A 51 10.397 4.918 -0.181 1.00 0.00 C ATOM 691 O SER A 51 11.434 5.477 -0.473 1.00 0.00 O ATOM 692 CB SER A 51 9.113 5.516 1.876 1.00 0.00 C ATOM 693 OG SER A 51 9.829 6.561 2.521 1.00 0.00 O ATOM 0 H SER A 51 7.805 4.213 -0.253 1.00 0.00 H new ATOM 0 HA SER A 51 9.336 6.762 0.130 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.071 5.523 2.195 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.526 4.548 2.158 1.00 0.00 H new ATOM 0 HG SER A 51 9.773 6.445 3.492 1.00 0.00 H new ATOM 699 N HIS A 52 10.262 3.627 -0.321 1.00 0.00 N ATOM 700 CA HIS A 52 11.393 2.816 -0.844 1.00 0.00 C ATOM 701 C HIS A 52 11.003 1.338 -0.844 1.00 0.00 C ATOM 702 O HIS A 52 10.876 0.710 0.189 1.00 0.00 O ATOM 703 CB HIS A 52 12.632 3.019 0.030 1.00 0.00 C ATOM 704 CG HIS A 52 12.376 2.483 1.410 1.00 0.00 C ATOM 705 ND1 HIS A 52 12.682 1.179 1.762 1.00 0.00 N ATOM 706 CD2 HIS A 52 11.854 3.065 2.539 1.00 0.00 C ATOM 707 CE1 HIS A 52 12.346 1.019 3.055 1.00 0.00 C ATOM 708 NE2 HIS A 52 11.837 2.138 3.577 1.00 0.00 N ATOM 0 H HIS A 52 9.417 3.101 -0.095 1.00 0.00 H new ATOM 0 HA HIS A 52 11.620 3.134 -1.861 1.00 0.00 H new ATOM 0 HB2 HIS A 52 13.488 2.511 -0.414 1.00 0.00 H new ATOM 0 HB3 HIS A 52 12.882 4.079 0.082 1.00 0.00 H new ATOM 0 HD2 HIS A 52 11.509 4.086 2.611 1.00 0.00 H new ATOM 0 HE1 HIS A 52 12.473 0.098 3.604 1.00 0.00 H new ATOM 0 HE2 HIS A 52 11.507 2.282 4.531 1.00 0.00 H new ATOM 716 N PHE A 53 10.812 0.785 -2.004 1.00 0.00 N ATOM 717 CA PHE A 53 10.437 -0.648 -2.109 1.00 0.00 C ATOM 718 C PHE A 53 11.329 -1.475 -1.178 1.00 0.00 C ATOM 719 O PHE A 53 12.460 -1.780 -1.502 1.00 0.00 O ATOM 720 CB PHE A 53 10.650 -1.114 -3.550 1.00 0.00 C ATOM 721 CG PHE A 53 9.786 -0.305 -4.492 1.00 0.00 C ATOM 722 CD1 PHE A 53 10.244 0.922 -4.987 1.00 0.00 C ATOM 723 CD2 PHE A 53 8.530 -0.788 -4.874 1.00 0.00 C ATOM 724 CE1 PHE A 53 9.446 1.666 -5.864 1.00 0.00 C ATOM 725 CE2 PHE A 53 7.730 -0.044 -5.750 1.00 0.00 C ATOM 726 CZ PHE A 53 8.189 1.182 -6.245 1.00 0.00 C ATOM 0 H PHE A 53 10.901 1.271 -2.896 1.00 0.00 H new ATOM 0 HA PHE A 53 9.392 -0.777 -1.826 1.00 0.00 H new ATOM 0 HB2 PHE A 53 11.700 -1.006 -3.824 1.00 0.00 H new ATOM 0 HB3 PHE A 53 10.405 -2.172 -3.638 1.00 0.00 H new ATOM 0 HD1 PHE A 53 11.214 1.295 -4.692 1.00 0.00 H new ATOM 0 HD2 PHE A 53 8.177 -1.735 -4.493 1.00 0.00 H new ATOM 0 HE1 PHE A 53 9.800 2.612 -6.246 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.759 -0.416 -6.043 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.573 1.755 -6.922 1.00 0.00 H new ATOM 736 N GLY A 54 10.836 -1.845 -0.027 1.00 0.00 N ATOM 737 CA GLY A 54 11.672 -2.653 0.907 1.00 0.00 C ATOM 738 C GLY A 54 11.030 -2.678 2.295 1.00 0.00 C ATOM 739 O GLY A 54 10.087 -1.963 2.569 1.00 0.00 O ATOM 0 H GLY A 54 9.897 -1.625 0.306 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.777 -3.669 0.527 1.00 0.00 H new ATOM 0 HA3 GLY A 54 12.675 -2.231 0.969 1.00 0.00 H new ATOM 743 N LYS A 55 11.537 -3.500 3.173 1.00 0.00 N ATOM 744 CA LYS A 55 10.964 -3.578 4.547 1.00 0.00 C ATOM 745 C LYS A 55 11.423 -2.363 5.358 1.00 0.00 C ATOM 746 O LYS A 55 12.602 -2.095 5.477 1.00 0.00 O ATOM 747 CB LYS A 55 11.454 -4.861 5.227 1.00 0.00 C ATOM 748 CG LYS A 55 10.630 -5.124 6.489 1.00 0.00 C ATOM 749 CD LYS A 55 10.313 -6.618 6.589 1.00 0.00 C ATOM 750 CE LYS A 55 10.888 -7.178 7.892 1.00 0.00 C ATOM 751 NZ LYS A 55 11.882 -8.241 7.579 1.00 0.00 N ATOM 0 H LYS A 55 12.326 -4.123 2.997 1.00 0.00 H new ATOM 0 HA LYS A 55 9.875 -3.587 4.491 1.00 0.00 H new ATOM 0 HB2 LYS A 55 11.366 -5.704 4.541 1.00 0.00 H new ATOM 0 HB3 LYS A 55 12.509 -4.768 5.483 1.00 0.00 H new ATOM 0 HG2 LYS A 55 11.182 -4.799 7.371 1.00 0.00 H new ATOM 0 HG3 LYS A 55 9.706 -4.546 6.460 1.00 0.00 H new ATOM 0 HD2 LYS A 55 9.235 -6.774 6.559 1.00 0.00 H new ATOM 0 HD3 LYS A 55 10.736 -7.148 5.736 1.00 0.00 H new ATOM 0 HE2 LYS A 55 11.361 -6.381 8.466 1.00 0.00 H new ATOM 0 HE3 LYS A 55 10.088 -7.584 8.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 12.273 -8.622 8.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 11.417 -9.005 7.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 12.651 -7.839 7.005 1.00 0.00 H new ATOM 765 N CYS A 56 10.501 -1.623 5.913 1.00 0.00 N ATOM 766 CA CYS A 56 10.889 -0.424 6.711 1.00 0.00 C ATOM 767 C CYS A 56 11.676 -0.864 7.947 1.00 0.00 C ATOM 768 O CYS A 56 12.237 -0.002 8.604 1.00 0.00 O ATOM 769 CB CYS A 56 9.633 0.331 7.151 1.00 0.00 C ATOM 770 SG CYS A 56 9.060 1.388 5.799 1.00 0.00 S ATOM 771 OXT CYS A 56 11.705 -2.054 8.215 1.00 0.00 O ATOM 0 H CYS A 56 9.498 -1.796 5.849 1.00 0.00 H new ATOM 0 HA CYS A 56 11.509 0.230 6.098 1.00 0.00 H new ATOM 0 HB2 CYS A 56 8.851 -0.375 7.432 1.00 0.00 H new ATOM 0 HB3 CYS A 56 9.849 0.935 8.033 1.00 0.00 H new