USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 417 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 5 ASN : amide:sc= 0.161 K(o=0.75,f=-2.8!) USER MOD Set 1.2: A 13 THR OG1 : rot 92:sc= 0.588 USER MOD Single : A 1 LEU N :NH3+ -126:sc= 0.545 (180deg=0.00514) USER MOD Single : A 4 HIS : no HE2:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0.135 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.0346 X(o=-0.035,f=-0.096) USER MOD Single : A 14 THR OG1 : rot 33:sc= 1.2 USER MOD Single : A 15 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.135) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0535 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -1.57! K(o=-1.6!,f=-0.041) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.0733) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot 32:sc= 1.18 USER MOD Single : A 50 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0857) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.17 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -0.456 K(o=-0.46,f=-6.6!) USER MOD Single : A 61 ASN : amide:sc= -0.0343 X(o=-0.034,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -8.776 -10.696 6.298 1.00 0.00 N ATOM 2 CA LEU A 1 -7.317 -10.880 6.509 1.00 0.00 C ATOM 3 C LEU A 1 -7.022 -9.667 7.379 1.00 0.00 C ATOM 4 O LEU A 1 -7.944 -8.909 7.625 1.00 0.00 O ATOM 5 CB LEU A 1 -6.509 -10.777 5.191 1.00 0.00 C ATOM 6 CG LEU A 1 -5.321 -11.808 5.159 1.00 0.00 C ATOM 7 CD1 LEU A 1 -5.808 -13.287 4.966 1.00 0.00 C ATOM 8 CD2 LEU A 1 -4.331 -11.421 4.014 1.00 0.00 C ATOM 0 H1 LEU A 1 -9.279 -11.562 6.578 1.00 0.00 H new ATOM 0 H2 LEU A 1 -9.112 -9.898 6.874 1.00 0.00 H new ATOM 0 H3 LEU A 1 -8.959 -10.499 5.293 1.00 0.00 H new ATOM 0 HA LEU A 1 -7.054 -11.853 6.924 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -7.170 -10.956 4.343 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -6.117 -9.766 5.082 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.821 -11.762 6.126 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.947 -13.955 4.951 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.467 -13.563 5.789 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.349 -13.372 4.023 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.507 -12.134 3.989 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -4.855 -11.439 3.058 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -3.940 -10.420 4.194 1.00 0.00 H new ATOM 22 N GLU A 2 -5.806 -9.498 7.815 1.00 0.00 N ATOM 23 CA GLU A 2 -5.468 -8.325 8.679 1.00 0.00 C ATOM 24 C GLU A 2 -4.247 -7.739 7.993 1.00 0.00 C ATOM 25 O GLU A 2 -3.485 -8.573 7.537 1.00 0.00 O ATOM 26 CB GLU A 2 -5.012 -8.731 10.100 1.00 0.00 C ATOM 27 CG GLU A 2 -5.983 -9.712 10.807 1.00 0.00 C ATOM 28 CD GLU A 2 -5.537 -9.878 12.276 1.00 0.00 C ATOM 29 OE1 GLU A 2 -4.617 -10.647 12.510 1.00 0.00 O ATOM 30 OE2 GLU A 2 -6.152 -9.207 13.090 1.00 0.00 O ATOM 0 H GLU A 2 -5.026 -10.123 7.611 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.333 -7.671 8.789 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -4.026 -9.191 10.039 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -4.908 -7.833 10.710 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -7.003 -9.331 10.763 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.981 -10.677 10.300 1.00 0.00 H new ATOM 37 N CYS A 3 -4.074 -6.434 7.931 1.00 0.00 N ATOM 38 CA CYS A 3 -2.846 -5.894 7.248 1.00 0.00 C ATOM 39 C CYS A 3 -2.425 -4.622 8.005 1.00 0.00 C ATOM 40 O CYS A 3 -3.206 -4.088 8.774 1.00 0.00 O ATOM 41 CB CYS A 3 -3.086 -5.447 5.791 1.00 0.00 C ATOM 42 SG CYS A 3 -4.082 -6.460 4.662 1.00 0.00 S ATOM 0 H CYS A 3 -4.711 -5.735 8.313 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.108 -6.696 7.247 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.549 -4.461 5.830 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.107 -5.321 5.329 1.00 0.00 H new ATOM 47 N HIS A 4 -1.230 -4.145 7.766 1.00 0.00 N ATOM 48 CA HIS A 4 -0.739 -2.909 8.469 1.00 0.00 C ATOM 49 C HIS A 4 -1.130 -1.739 7.588 1.00 0.00 C ATOM 50 O HIS A 4 -1.240 -1.967 6.402 1.00 0.00 O ATOM 51 CB HIS A 4 0.786 -2.923 8.583 1.00 0.00 C ATOM 52 CG HIS A 4 1.238 -4.212 9.296 1.00 0.00 C ATOM 53 ND1 HIS A 4 0.981 -4.501 10.535 1.00 0.00 N ATOM 54 CD2 HIS A 4 1.972 -5.311 8.838 1.00 0.00 C ATOM 55 CE1 HIS A 4 1.494 -5.653 10.828 1.00 0.00 C ATOM 56 NE2 HIS A 4 2.115 -6.190 9.809 1.00 0.00 N ATOM 0 H HIS A 4 -0.566 -4.557 7.111 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.164 -2.848 9.471 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.236 -2.867 7.592 1.00 0.00 H new ATOM 0 HB3 HIS A 4 1.128 -2.049 9.138 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.455 -3.911 11.179 1.00 0.00 H new ATOM 0 HD2 HIS A 4 2.363 -5.422 7.838 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.418 -6.117 11.800 1.00 0.00 H new ATOM 64 N ASN A 5 -1.326 -0.547 8.114 1.00 0.00 N ATOM 65 CA ASN A 5 -1.718 0.587 7.192 1.00 0.00 C ATOM 66 C ASN A 5 -0.969 1.876 7.491 1.00 0.00 C ATOM 67 O ASN A 5 -1.511 2.944 7.279 1.00 0.00 O ATOM 68 CB ASN A 5 -3.210 0.959 7.309 1.00 0.00 C ATOM 69 CG ASN A 5 -3.516 1.712 8.631 1.00 0.00 C ATOM 70 OD1 ASN A 5 -2.885 1.489 9.654 1.00 0.00 O ATOM 71 ND2 ASN A 5 -4.481 2.599 8.669 1.00 0.00 N ATOM 0 H ASN A 5 -1.237 -0.310 9.102 1.00 0.00 H new ATOM 0 HA ASN A 5 -1.475 0.205 6.200 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.497 1.582 6.462 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.815 0.054 7.258 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.692 3.086 9.540 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.021 2.802 7.828 1.00 0.00 H new ATOM 78 N GLN A 6 0.250 1.786 7.940 1.00 0.00 N ATOM 79 CA GLN A 6 0.987 3.051 8.254 1.00 0.00 C ATOM 80 C GLN A 6 1.531 3.736 7.006 1.00 0.00 C ATOM 81 O GLN A 6 1.854 3.057 6.052 1.00 0.00 O ATOM 82 CB GLN A 6 2.170 2.754 9.191 1.00 0.00 C ATOM 83 CG GLN A 6 2.708 1.350 8.953 1.00 0.00 C ATOM 84 CD GLN A 6 4.203 1.481 9.219 1.00 0.00 C ATOM 85 OE1 GLN A 6 4.958 1.676 8.292 1.00 0.00 O ATOM 86 NE2 GLN A 6 4.684 1.402 10.430 1.00 0.00 N ATOM 0 H GLN A 6 0.762 0.919 8.102 1.00 0.00 H new ATOM 0 HA GLN A 6 0.268 3.718 8.730 1.00 0.00 H new ATOM 0 HB2 GLN A 6 2.962 3.485 9.027 1.00 0.00 H new ATOM 0 HB3 GLN A 6 1.852 2.856 10.229 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.245 0.626 9.623 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.511 1.014 7.935 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.057 1.238 11.218 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.686 1.504 10.588 1.00 0.00 H new ATOM 95 N GLN A 7 1.640 5.042 7.061 1.00 0.00 N ATOM 96 CA GLN A 7 2.150 5.825 5.901 1.00 0.00 C ATOM 97 C GLN A 7 3.563 6.234 6.248 1.00 0.00 C ATOM 98 O GLN A 7 3.852 6.459 7.404 1.00 0.00 O ATOM 99 CB GLN A 7 1.356 7.142 5.671 1.00 0.00 C ATOM 100 CG GLN A 7 -0.035 6.910 5.078 1.00 0.00 C ATOM 101 CD GLN A 7 -0.851 8.186 5.360 1.00 0.00 C ATOM 102 OE1 GLN A 7 -0.539 9.259 4.882 1.00 0.00 O ATOM 103 NE2 GLN A 7 -1.901 8.119 6.134 1.00 0.00 N ATOM 0 H GLN A 7 1.392 5.603 7.876 1.00 0.00 H new ATOM 0 HA GLN A 7 2.065 5.209 5.006 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.256 7.669 6.620 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.925 7.790 5.004 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.027 6.719 4.007 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.509 6.039 5.530 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.177 7.226 6.543 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.445 8.959 6.329 1.00 0.00 H new ATOM 112 N SER A 8 4.341 6.312 5.215 1.00 0.00 N ATOM 113 CA SER A 8 5.761 6.689 5.255 1.00 0.00 C ATOM 114 C SER A 8 6.530 6.794 6.588 1.00 0.00 C ATOM 115 O SER A 8 7.510 6.085 6.707 1.00 0.00 O ATOM 116 CB SER A 8 5.769 7.955 4.483 1.00 0.00 C ATOM 117 OG SER A 8 4.754 7.623 3.529 1.00 0.00 O ATOM 0 H SER A 8 4.012 6.111 4.271 1.00 0.00 H new ATOM 0 HA SER A 8 6.340 5.855 4.859 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.512 8.823 5.090 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.734 8.163 4.020 1.00 0.00 H new ATOM 0 HG SER A 8 4.622 8.376 2.916 1.00 0.00 H new ATOM 123 N SER A 9 6.161 7.625 7.527 1.00 0.00 N ATOM 124 CA SER A 9 6.974 7.644 8.760 1.00 0.00 C ATOM 125 C SER A 9 6.143 7.605 10.040 1.00 0.00 C ATOM 126 O SER A 9 6.703 7.751 11.111 1.00 0.00 O ATOM 127 CB SER A 9 7.821 8.907 8.721 1.00 0.00 C ATOM 128 OG SER A 9 6.901 9.950 8.394 1.00 0.00 O ATOM 0 H SER A 9 5.366 8.263 7.493 1.00 0.00 H new ATOM 0 HA SER A 9 7.586 6.743 8.785 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.303 9.091 9.681 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.613 8.830 7.976 1.00 0.00 H new ATOM 0 HG SER A 9 7.378 10.805 8.352 1.00 0.00 H new ATOM 134 N GLN A 10 4.859 7.425 9.941 1.00 0.00 N ATOM 135 CA GLN A 10 4.063 7.408 11.203 1.00 0.00 C ATOM 136 C GLN A 10 4.281 6.090 11.982 1.00 0.00 C ATOM 137 O GLN A 10 4.651 5.111 11.375 1.00 0.00 O ATOM 138 CB GLN A 10 2.561 7.546 10.848 1.00 0.00 C ATOM 139 CG GLN A 10 2.016 8.979 10.555 1.00 0.00 C ATOM 140 CD GLN A 10 2.665 9.668 9.340 1.00 0.00 C ATOM 141 OE1 GLN A 10 2.849 9.064 8.302 1.00 0.00 O ATOM 142 NE2 GLN A 10 3.016 10.926 9.419 1.00 0.00 N ATOM 0 H GLN A 10 4.337 7.293 9.075 1.00 0.00 H new ATOM 0 HA GLN A 10 4.388 8.236 11.832 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.364 6.926 9.973 1.00 0.00 H new ATOM 0 HB3 GLN A 10 1.982 7.128 11.671 1.00 0.00 H new ATOM 0 HG2 GLN A 10 0.940 8.919 10.392 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.171 9.601 11.436 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.867 11.444 10.285 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.439 11.389 8.615 1.00 0.00 H new ATOM 151 N PRO A 11 4.067 6.074 13.286 1.00 0.00 N ATOM 152 CA PRO A 11 4.248 4.830 14.091 1.00 0.00 C ATOM 153 C PRO A 11 3.198 3.785 13.640 1.00 0.00 C ATOM 154 O PRO A 11 2.240 4.164 13.008 1.00 0.00 O ATOM 155 CB PRO A 11 4.089 5.273 15.562 1.00 0.00 C ATOM 156 CG PRO A 11 3.331 6.643 15.510 1.00 0.00 C ATOM 157 CD PRO A 11 3.656 7.246 14.106 1.00 0.00 C ATOM 0 HA PRO A 11 5.218 4.351 13.960 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.527 4.536 16.135 1.00 0.00 H new ATOM 0 HB3 PRO A 11 5.060 5.380 16.046 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.258 6.503 15.638 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.663 7.306 16.309 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.787 7.746 13.677 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.453 7.987 14.167 1.00 0.00 H new ATOM 165 N PRO A 12 3.376 2.526 13.971 1.00 0.00 N ATOM 166 CA PRO A 12 2.434 1.422 13.574 1.00 0.00 C ATOM 167 C PRO A 12 0.936 1.284 13.976 1.00 0.00 C ATOM 168 O PRO A 12 0.631 1.371 15.151 1.00 0.00 O ATOM 169 CB PRO A 12 3.179 0.139 13.992 1.00 0.00 C ATOM 170 CG PRO A 12 4.110 0.588 15.173 1.00 0.00 C ATOM 171 CD PRO A 12 4.531 2.032 14.778 1.00 0.00 C ATOM 0 HA PRO A 12 2.240 1.668 12.530 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.483 -0.638 14.309 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.758 -0.270 13.164 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.584 0.571 16.127 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.974 -0.068 15.274 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.702 2.654 15.656 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.455 2.036 14.200 1.00 0.00 H new ATOM 179 N THR A 13 0.073 1.062 13.001 1.00 0.00 N ATOM 180 CA THR A 13 -1.384 0.889 13.236 1.00 0.00 C ATOM 181 C THR A 13 -1.857 -0.299 12.281 1.00 0.00 C ATOM 182 O THR A 13 -1.132 -0.582 11.333 1.00 0.00 O ATOM 183 CB THR A 13 -1.946 2.251 12.896 1.00 0.00 C ATOM 184 OG1 THR A 13 -1.142 2.560 11.755 1.00 0.00 O ATOM 185 CG2 THR A 13 -1.575 3.317 13.976 1.00 0.00 C ATOM 0 H THR A 13 0.343 0.993 12.020 1.00 0.00 H new ATOM 0 HA THR A 13 -1.704 0.610 14.240 1.00 0.00 H new ATOM 0 HB THR A 13 -3.031 2.253 12.787 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.597 2.255 10.942 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.997 4.282 13.695 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.978 3.012 14.942 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.491 3.402 14.046 1.00 0.00 H new ATOM 193 N THR A 14 -2.981 -0.965 12.478 1.00 0.00 N ATOM 194 CA THR A 14 -3.358 -2.058 11.544 1.00 0.00 C ATOM 195 C THR A 14 -4.908 -1.976 11.442 1.00 0.00 C ATOM 196 O THR A 14 -5.478 -1.250 12.239 1.00 0.00 O ATOM 197 CB THR A 14 -2.769 -3.371 12.192 1.00 0.00 C ATOM 198 OG1 THR A 14 -3.161 -4.528 11.461 1.00 0.00 O ATOM 199 CG2 THR A 14 -3.294 -3.616 13.621 1.00 0.00 C ATOM 0 H THR A 14 -3.638 -0.793 13.239 1.00 0.00 H new ATOM 0 HA THR A 14 -2.971 -2.012 10.526 1.00 0.00 H new ATOM 0 HB THR A 14 -1.690 -3.219 12.189 1.00 0.00 H new ATOM 0 HG1 THR A 14 -3.242 -4.303 10.511 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.856 -4.532 14.017 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.018 -2.776 14.259 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.379 -3.713 13.598 1.00 0.00 H new ATOM 207 N LYS A 15 -5.499 -2.701 10.506 1.00 0.00 N ATOM 208 CA LYS A 15 -6.985 -2.728 10.276 1.00 0.00 C ATOM 209 C LYS A 15 -7.364 -4.172 9.872 1.00 0.00 C ATOM 210 O LYS A 15 -6.466 -4.914 9.501 1.00 0.00 O ATOM 211 CB LYS A 15 -7.375 -1.773 9.120 1.00 0.00 C ATOM 212 CG LYS A 15 -7.664 -0.341 9.643 1.00 0.00 C ATOM 213 CD LYS A 15 -9.198 -0.115 9.618 1.00 0.00 C ATOM 214 CE LYS A 15 -9.571 1.176 10.366 1.00 0.00 C ATOM 215 NZ LYS A 15 -8.847 2.353 9.807 1.00 0.00 N ATOM 0 H LYS A 15 -4.981 -3.302 9.865 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.505 -2.411 11.180 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.569 -1.739 8.387 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.256 -2.160 8.608 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.279 -0.221 10.656 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.161 0.399 9.021 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.545 -0.056 8.586 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.703 -0.965 10.076 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.646 1.341 10.297 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.332 1.068 11.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.228 3.226 10.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.834 2.276 10.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.973 2.380 8.775 1.00 0.00 H new ATOM 229 N THR A 16 -8.633 -4.518 9.939 1.00 0.00 N ATOM 230 CA THR A 16 -9.085 -5.883 9.573 1.00 0.00 C ATOM 231 C THR A 16 -10.147 -5.824 8.426 1.00 0.00 C ATOM 232 O THR A 16 -11.034 -4.994 8.537 1.00 0.00 O ATOM 233 CB THR A 16 -9.619 -6.426 10.888 1.00 0.00 C ATOM 234 OG1 THR A 16 -10.370 -5.307 11.369 1.00 0.00 O ATOM 235 CG2 THR A 16 -8.500 -6.584 11.952 1.00 0.00 C ATOM 0 H THR A 16 -9.380 -3.892 10.239 1.00 0.00 H new ATOM 0 HA THR A 16 -8.306 -6.528 9.166 1.00 0.00 H new ATOM 0 HB THR A 16 -10.123 -7.382 10.744 1.00 0.00 H new ATOM 0 HG1 THR A 16 -10.777 -5.533 12.231 1.00 0.00 H new ATOM 0 HG21 THR A 16 -8.928 -6.975 12.875 1.00 0.00 H new ATOM 0 HG22 THR A 16 -7.742 -7.275 11.583 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.043 -5.614 12.146 1.00 0.00 H new ATOM 243 N CYS A 17 -10.063 -6.661 7.416 1.00 0.00 N ATOM 244 CA CYS A 17 -11.065 -6.626 6.302 1.00 0.00 C ATOM 245 C CYS A 17 -11.599 -8.054 5.964 1.00 0.00 C ATOM 246 O CYS A 17 -11.319 -8.553 4.891 1.00 0.00 O ATOM 247 CB CYS A 17 -10.377 -5.998 5.044 1.00 0.00 C ATOM 248 SG CYS A 17 -9.688 -4.314 5.176 1.00 0.00 S ATOM 0 H CYS A 17 -9.338 -7.371 7.316 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.921 -6.026 6.611 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -9.569 -6.664 4.742 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -11.107 -5.995 4.234 1.00 0.00 H new ATOM 253 N PRO A 18 -12.338 -8.712 6.825 1.00 0.00 N ATOM 254 CA PRO A 18 -12.858 -10.078 6.538 1.00 0.00 C ATOM 255 C PRO A 18 -13.809 -10.178 5.356 1.00 0.00 C ATOM 256 O PRO A 18 -14.995 -9.961 5.504 1.00 0.00 O ATOM 257 CB PRO A 18 -13.534 -10.544 7.824 1.00 0.00 C ATOM 258 CG PRO A 18 -13.934 -9.214 8.532 1.00 0.00 C ATOM 259 CD PRO A 18 -12.777 -8.224 8.161 1.00 0.00 C ATOM 0 HA PRO A 18 -12.023 -10.711 6.238 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -14.405 -11.165 7.616 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.858 -11.138 8.439 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -14.899 -8.849 8.181 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.016 -9.345 9.611 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -13.126 -7.192 8.120 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.967 -8.258 8.890 1.00 0.00 H new ATOM 267 N GLY A 19 -13.284 -10.509 4.226 1.00 0.00 N ATOM 268 CA GLY A 19 -14.144 -10.623 3.060 1.00 0.00 C ATOM 269 C GLY A 19 -13.109 -10.683 1.963 1.00 0.00 C ATOM 270 O GLY A 19 -13.267 -11.393 0.992 1.00 0.00 O ATOM 0 H GLY A 19 -12.295 -10.704 4.068 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -14.768 -11.516 3.091 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -14.813 -9.769 2.953 1.00 0.00 H new ATOM 274 N GLU A 20 -12.043 -9.947 2.133 1.00 0.00 N ATOM 275 CA GLU A 20 -10.998 -9.969 1.070 1.00 0.00 C ATOM 276 C GLU A 20 -9.927 -10.928 1.541 1.00 0.00 C ATOM 277 O GLU A 20 -9.909 -11.220 2.722 1.00 0.00 O ATOM 278 CB GLU A 20 -10.405 -8.564 0.913 1.00 0.00 C ATOM 279 CG GLU A 20 -11.510 -7.618 0.388 1.00 0.00 C ATOM 280 CD GLU A 20 -11.284 -6.181 0.881 1.00 0.00 C ATOM 281 OE1 GLU A 20 -10.282 -5.589 0.510 1.00 0.00 O ATOM 282 OE2 GLU A 20 -12.160 -5.761 1.620 1.00 0.00 O ATOM 0 H GLU A 20 -11.853 -9.348 2.937 1.00 0.00 H new ATOM 0 HA GLU A 20 -11.408 -10.279 0.109 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -10.023 -8.206 1.869 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.563 -8.584 0.221 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.521 -7.635 -0.702 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.485 -7.972 0.722 1.00 0.00 H new ATOM 289 N THR A 21 -9.084 -11.374 0.645 1.00 0.00 N ATOM 290 CA THR A 21 -8.030 -12.307 1.055 1.00 0.00 C ATOM 291 C THR A 21 -6.644 -11.712 0.673 1.00 0.00 C ATOM 292 O THR A 21 -5.656 -12.393 0.870 1.00 0.00 O ATOM 293 CB THR A 21 -8.306 -13.656 0.307 1.00 0.00 C ATOM 294 OG1 THR A 21 -7.771 -13.477 -1.000 1.00 0.00 O ATOM 295 CG2 THR A 21 -9.816 -13.823 -0.069 1.00 0.00 C ATOM 0 H THR A 21 -9.091 -11.126 -0.344 1.00 0.00 H new ATOM 0 HA THR A 21 -8.025 -12.477 2.132 1.00 0.00 H new ATOM 0 HB THR A 21 -7.927 -14.464 0.932 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.910 -14.293 -1.525 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.960 -14.772 -0.586 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.421 -13.808 0.838 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.121 -13.005 -0.722 1.00 0.00 H new ATOM 303 N ASN A 22 -6.551 -10.511 0.150 1.00 0.00 N ATOM 304 CA ASN A 22 -5.179 -9.994 -0.228 1.00 0.00 C ATOM 305 C ASN A 22 -4.922 -8.599 0.291 1.00 0.00 C ATOM 306 O ASN A 22 -5.896 -7.962 0.653 1.00 0.00 O ATOM 307 CB ASN A 22 -4.991 -9.851 -1.729 1.00 0.00 C ATOM 308 CG ASN A 22 -5.580 -11.048 -2.486 1.00 0.00 C ATOM 309 OD1 ASN A 22 -6.727 -11.029 -2.895 1.00 0.00 O ATOM 310 ND2 ASN A 22 -4.854 -12.114 -2.690 1.00 0.00 N ATOM 0 H ASN A 22 -7.331 -9.879 -0.030 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.508 -10.736 0.205 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.468 -8.933 -2.071 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.929 -9.762 -1.957 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.250 -12.913 -3.185 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.891 -12.147 -2.354 1.00 0.00 H new ATOM 317 N CYS A 23 -3.670 -8.168 0.292 1.00 0.00 N ATOM 318 CA CYS A 23 -3.317 -6.777 0.788 1.00 0.00 C ATOM 319 C CYS A 23 -2.515 -6.085 -0.365 1.00 0.00 C ATOM 320 O CYS A 23 -2.005 -6.840 -1.181 1.00 0.00 O ATOM 321 CB CYS A 23 -2.400 -6.827 2.055 1.00 0.00 C ATOM 322 SG CYS A 23 -2.906 -7.697 3.572 1.00 0.00 S ATOM 0 H CYS A 23 -2.874 -8.719 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.229 -6.244 1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.453 -7.265 1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.196 -5.794 2.337 1.00 0.00 H new ATOM 327 N TYR A 24 -2.393 -4.753 -0.419 1.00 0.00 N ATOM 328 CA TYR A 24 -1.618 -4.077 -1.554 1.00 0.00 C ATOM 329 C TYR A 24 -0.622 -2.959 -1.161 1.00 0.00 C ATOM 330 O TYR A 24 -0.697 -2.450 -0.053 1.00 0.00 O ATOM 331 CB TYR A 24 -2.598 -3.442 -2.617 1.00 0.00 C ATOM 332 CG TYR A 24 -3.273 -2.052 -2.381 1.00 0.00 C ATOM 333 CD1 TYR A 24 -4.437 -1.908 -1.640 1.00 0.00 C ATOM 334 CD2 TYR A 24 -2.733 -0.912 -2.967 1.00 0.00 C ATOM 335 CE1 TYR A 24 -5.042 -0.674 -1.495 1.00 0.00 C ATOM 336 CE2 TYR A 24 -3.336 0.321 -2.824 1.00 0.00 C ATOM 337 CZ TYR A 24 -4.498 0.456 -2.087 1.00 0.00 C ATOM 338 OH TYR A 24 -5.110 1.688 -1.957 1.00 0.00 O ATOM 0 H TYR A 24 -2.792 -4.111 0.266 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.030 -4.908 -1.945 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.045 -3.370 -3.554 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -3.402 -4.161 -2.776 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -4.877 -2.774 -1.169 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.824 -0.993 -3.545 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -5.949 -0.589 -0.914 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.896 1.189 -3.292 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.588 2.365 -2.436 1.00 0.00 H new ATOM 348 N LYS A 25 0.263 -2.623 -2.091 1.00 0.00 N ATOM 349 CA LYS A 25 1.332 -1.560 -1.936 1.00 0.00 C ATOM 350 C LYS A 25 1.206 -0.640 -3.177 1.00 0.00 C ATOM 351 O LYS A 25 0.934 -1.195 -4.231 1.00 0.00 O ATOM 352 CB LYS A 25 2.768 -2.185 -1.955 1.00 0.00 C ATOM 353 CG LYS A 25 3.268 -2.613 -0.538 1.00 0.00 C ATOM 354 CD LYS A 25 4.403 -3.699 -0.580 1.00 0.00 C ATOM 355 CE LYS A 25 5.462 -3.467 -1.689 1.00 0.00 C ATOM 356 NZ LYS A 25 6.120 -2.137 -1.562 1.00 0.00 N ATOM 0 H LYS A 25 0.285 -3.073 -3.006 1.00 0.00 H new ATOM 0 HA LYS A 25 1.197 -1.036 -0.990 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.771 -3.054 -2.613 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.467 -1.463 -2.378 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.636 -1.734 -0.009 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.426 -3.000 0.035 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.905 -3.722 0.387 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.948 -4.679 -0.726 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.217 -4.251 -1.639 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.986 -3.544 -2.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.102 -2.202 -1.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.604 -1.438 -2.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.114 -1.840 -0.565 1.00 0.00 H new ATOM 370 N LYS A 26 1.405 0.664 -3.045 1.00 0.00 N ATOM 371 CA LYS A 26 1.299 1.645 -4.203 1.00 0.00 C ATOM 372 C LYS A 26 2.542 2.577 -4.160 1.00 0.00 C ATOM 373 O LYS A 26 2.946 2.844 -3.038 1.00 0.00 O ATOM 374 CB LYS A 26 0.089 2.585 -4.037 1.00 0.00 C ATOM 375 CG LYS A 26 -0.870 2.730 -5.251 1.00 0.00 C ATOM 376 CD LYS A 26 -1.883 3.877 -4.912 1.00 0.00 C ATOM 377 CE LYS A 26 -3.009 3.942 -5.958 1.00 0.00 C ATOM 378 NZ LYS A 26 -3.915 5.094 -5.662 1.00 0.00 N ATOM 0 H LYS A 26 1.644 1.104 -2.156 1.00 0.00 H new ATOM 0 HA LYS A 26 1.213 1.066 -5.122 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.495 2.237 -3.185 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.464 3.576 -3.782 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.311 2.967 -6.156 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.397 1.795 -5.438 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.309 3.710 -3.923 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.359 4.832 -4.876 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.584 4.050 -6.956 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.576 3.011 -5.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.673 5.131 -6.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.332 4.974 -4.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.371 5.980 -5.690 1.00 0.00 H new ATOM 392 N VAL A 27 3.092 3.035 -5.278 1.00 0.00 N ATOM 393 CA VAL A 27 4.290 3.953 -5.230 1.00 0.00 C ATOM 394 C VAL A 27 4.131 4.948 -6.417 1.00 0.00 C ATOM 395 O VAL A 27 3.654 4.477 -7.442 1.00 0.00 O ATOM 396 CB VAL A 27 5.628 3.213 -5.487 1.00 0.00 C ATOM 397 CG1 VAL A 27 6.837 3.998 -4.895 1.00 0.00 C ATOM 398 CG2 VAL A 27 5.585 1.743 -5.000 1.00 0.00 C ATOM 0 H VAL A 27 2.761 2.811 -6.217 1.00 0.00 H new ATOM 0 HA VAL A 27 4.323 4.412 -4.242 1.00 0.00 H new ATOM 0 HB VAL A 27 5.772 3.173 -6.567 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.758 3.451 -5.093 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.893 4.983 -5.358 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.706 4.110 -3.819 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.544 1.265 -5.201 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.386 1.720 -3.929 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.795 1.208 -5.527 1.00 0.00 H new ATOM 408 N TRP A 28 4.492 6.220 -6.299 1.00 0.00 N ATOM 409 CA TRP A 28 4.331 7.119 -7.500 1.00 0.00 C ATOM 410 C TRP A 28 5.377 8.259 -7.411 1.00 0.00 C ATOM 411 O TRP A 28 5.814 8.544 -6.305 1.00 0.00 O ATOM 412 CB TRP A 28 2.864 7.696 -7.575 1.00 0.00 C ATOM 413 CG TRP A 28 2.372 8.743 -6.569 1.00 0.00 C ATOM 414 CD1 TRP A 28 2.450 10.084 -6.771 1.00 0.00 C ATOM 415 CD2 TRP A 28 1.761 8.513 -5.385 1.00 0.00 C ATOM 416 NE1 TRP A 28 1.875 10.571 -5.693 1.00 0.00 N ATOM 417 CE2 TRP A 28 1.423 9.712 -4.793 1.00 0.00 C ATOM 418 CE3 TRP A 28 1.460 7.330 -4.751 1.00 0.00 C ATOM 419 CZ2 TRP A 28 0.781 9.724 -3.568 1.00 0.00 C ATOM 420 CZ3 TRP A 28 0.820 7.339 -3.527 1.00 0.00 C ATOM 421 CH2 TRP A 28 0.481 8.539 -2.938 1.00 0.00 C ATOM 0 H TRP A 28 4.874 6.656 -5.460 1.00 0.00 H new ATOM 0 HA TRP A 28 4.498 6.547 -8.412 1.00 0.00 H new ATOM 0 HB2 TRP A 28 2.741 8.127 -8.569 1.00 0.00 H new ATOM 0 HB3 TRP A 28 2.184 6.847 -7.509 1.00 0.00 H new ATOM 0 HD1 TRP A 28 2.877 10.617 -7.608 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.781 11.577 -5.555 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.725 6.390 -5.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 0.515 10.664 -3.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 0.586 6.408 -3.032 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.020 8.548 -1.981 1.00 0.00 H new ATOM 432 N ARG A 29 5.752 8.879 -8.522 1.00 0.00 N ATOM 433 CA ARG A 29 6.778 9.992 -8.509 1.00 0.00 C ATOM 434 C ARG A 29 6.165 11.240 -9.133 1.00 0.00 C ATOM 435 O ARG A 29 5.169 11.114 -9.816 1.00 0.00 O ATOM 436 CB ARG A 29 8.039 9.712 -9.382 1.00 0.00 C ATOM 437 CG ARG A 29 8.569 8.264 -9.210 1.00 0.00 C ATOM 438 CD ARG A 29 10.080 8.136 -9.633 1.00 0.00 C ATOM 439 NE ARG A 29 10.345 8.785 -10.958 1.00 0.00 N ATOM 440 CZ ARG A 29 11.499 8.618 -11.562 1.00 0.00 C ATOM 441 NH1 ARG A 29 12.429 7.884 -11.011 1.00 0.00 N ATOM 442 NH2 ARG A 29 11.696 9.202 -12.714 1.00 0.00 N ATOM 0 H ARG A 29 5.385 8.657 -9.448 1.00 0.00 H new ATOM 0 HA ARG A 29 7.068 10.095 -7.463 1.00 0.00 H new ATOM 0 HB2 ARG A 29 7.797 9.885 -10.431 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.826 10.418 -9.116 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.456 7.958 -8.170 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.965 7.583 -9.810 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.711 8.595 -8.871 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.355 7.083 -9.683 1.00 0.00 H new ATOM 0 HE ARG A 29 9.624 9.360 -11.393 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.260 7.439 -10.109 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.324 7.756 -11.483 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.960 9.775 -13.128 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.585 9.085 -13.200 1.00 0.00 H new ATOM 456 N ASP A 30 6.759 12.387 -8.904 1.00 0.00 N ATOM 457 CA ASP A 30 6.226 13.658 -9.478 1.00 0.00 C ATOM 458 C ASP A 30 7.495 14.482 -9.569 1.00 0.00 C ATOM 459 O ASP A 30 8.544 13.955 -9.276 1.00 0.00 O ATOM 460 CB ASP A 30 5.236 14.360 -8.523 1.00 0.00 C ATOM 461 CG ASP A 30 4.342 15.367 -9.274 1.00 0.00 C ATOM 462 OD1 ASP A 30 3.347 14.891 -9.797 1.00 0.00 O ATOM 463 OD2 ASP A 30 4.688 16.538 -9.292 1.00 0.00 O ATOM 0 H ASP A 30 7.600 12.495 -8.337 1.00 0.00 H new ATOM 0 HA ASP A 30 5.679 13.513 -10.410 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.612 13.614 -8.032 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.790 14.878 -7.740 1.00 0.00 H new ATOM 468 N HIS A 31 7.362 15.722 -9.947 1.00 0.00 N ATOM 469 CA HIS A 31 8.534 16.641 -10.082 1.00 0.00 C ATOM 470 C HIS A 31 9.191 17.009 -8.786 1.00 0.00 C ATOM 471 O HIS A 31 10.391 17.157 -8.728 1.00 0.00 O ATOM 472 CB HIS A 31 8.188 18.006 -10.675 1.00 0.00 C ATOM 473 CG HIS A 31 7.925 17.944 -12.180 1.00 0.00 C ATOM 474 ND1 HIS A 31 8.742 18.359 -13.099 1.00 0.00 N ATOM 475 CD2 HIS A 31 6.830 17.462 -12.885 1.00 0.00 C ATOM 476 CE1 HIS A 31 8.217 18.160 -14.264 1.00 0.00 C ATOM 477 NE2 HIS A 31 7.033 17.607 -14.179 1.00 0.00 N ATOM 0 H HIS A 31 6.465 16.151 -10.175 1.00 0.00 H new ATOM 0 HA HIS A 31 9.183 16.046 -10.725 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.307 18.404 -10.172 1.00 0.00 H new ATOM 0 HB3 HIS A 31 9.006 18.700 -10.481 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.945 17.033 -12.440 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.698 18.419 -15.196 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.409 17.347 -14.942 1.00 0.00 H new ATOM 485 N ARG A 32 8.393 17.164 -7.776 1.00 0.00 N ATOM 486 CA ARG A 32 9.006 17.547 -6.489 1.00 0.00 C ATOM 487 C ARG A 32 9.499 16.366 -5.666 1.00 0.00 C ATOM 488 O ARG A 32 10.341 16.574 -4.819 1.00 0.00 O ATOM 489 CB ARG A 32 7.991 18.339 -5.606 1.00 0.00 C ATOM 490 CG ARG A 32 7.289 19.507 -6.396 1.00 0.00 C ATOM 491 CD ARG A 32 5.847 19.142 -6.867 1.00 0.00 C ATOM 492 NE ARG A 32 4.944 19.072 -5.674 1.00 0.00 N ATOM 493 CZ ARG A 32 3.646 18.963 -5.821 1.00 0.00 C ATOM 494 NH1 ARG A 32 3.127 18.911 -7.019 1.00 0.00 N ATOM 495 NH2 ARG A 32 2.897 18.907 -4.753 1.00 0.00 N ATOM 0 H ARG A 32 7.380 17.047 -7.783 1.00 0.00 H new ATOM 0 HA ARG A 32 9.866 18.160 -6.761 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.233 17.654 -5.226 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.511 18.751 -4.741 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.245 20.392 -5.762 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.894 19.766 -7.264 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.481 19.889 -7.572 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.853 18.186 -7.390 1.00 0.00 H new ATOM 0 HE ARG A 32 5.344 19.110 -4.736 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.732 18.955 -7.839 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.117 18.826 -7.134 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.324 18.948 -3.828 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.885 18.822 -4.844 1.00 0.00 H new ATOM 509 N GLY A 33 9.036 15.162 -5.855 1.00 0.00 N ATOM 510 CA GLY A 33 9.595 14.103 -4.975 1.00 0.00 C ATOM 511 C GLY A 33 8.774 12.839 -5.249 1.00 0.00 C ATOM 512 O GLY A 33 8.138 12.814 -6.289 1.00 0.00 O ATOM 0 H GLY A 33 8.336 14.876 -6.539 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.650 13.935 -5.190 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.526 14.392 -3.926 1.00 0.00 H new ATOM 516 N THR A 34 8.774 11.849 -4.381 1.00 0.00 N ATOM 517 CA THR A 34 7.987 10.615 -4.642 1.00 0.00 C ATOM 518 C THR A 34 7.361 10.224 -3.270 1.00 0.00 C ATOM 519 O THR A 34 7.831 10.771 -2.285 1.00 0.00 O ATOM 520 CB THR A 34 9.047 9.608 -5.215 1.00 0.00 C ATOM 521 OG1 THR A 34 8.467 8.340 -5.510 1.00 0.00 O ATOM 522 CG2 THR A 34 10.154 9.317 -4.159 1.00 0.00 C ATOM 0 H THR A 34 9.291 11.851 -3.502 1.00 0.00 H new ATOM 0 HA THR A 34 7.163 10.679 -5.352 1.00 0.00 H new ATOM 0 HB THR A 34 9.446 10.076 -6.115 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.534 8.463 -5.783 1.00 0.00 H new ATOM 0 HG21 THR A 34 10.879 8.617 -4.575 1.00 0.00 H new ATOM 0 HG22 THR A 34 10.658 10.247 -3.894 1.00 0.00 H new ATOM 0 HG23 THR A 34 9.701 8.883 -3.267 1.00 0.00 H new ATOM 530 N ILE A 35 6.373 9.344 -3.228 1.00 0.00 N ATOM 531 CA ILE A 35 5.760 8.939 -1.919 1.00 0.00 C ATOM 532 C ILE A 35 5.332 7.447 -2.104 1.00 0.00 C ATOM 533 O ILE A 35 5.300 6.997 -3.243 1.00 0.00 O ATOM 534 CB ILE A 35 4.490 9.771 -1.565 1.00 0.00 C ATOM 535 CG1 ILE A 35 4.507 11.144 -2.288 1.00 0.00 C ATOM 536 CG2 ILE A 35 4.514 10.042 -0.033 1.00 0.00 C ATOM 537 CD1 ILE A 35 3.328 12.003 -1.792 1.00 0.00 C ATOM 0 H ILE A 35 5.969 8.892 -4.048 1.00 0.00 H new ATOM 0 HA ILE A 35 6.477 9.098 -1.114 1.00 0.00 H new ATOM 0 HB ILE A 35 3.603 9.217 -1.873 1.00 0.00 H new ATOM 0 HG12 ILE A 35 5.450 11.656 -2.096 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.437 11.000 -3.366 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.636 10.624 0.247 1.00 0.00 H new ATOM 0 HG22 ILE A 35 4.508 9.094 0.504 1.00 0.00 H new ATOM 0 HG23 ILE A 35 5.415 10.599 0.224 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.341 12.967 -2.300 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.390 11.492 -2.007 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.418 12.159 -0.717 1.00 0.00 H new ATOM 549 N ILE A 36 5.015 6.775 -1.003 1.00 0.00 N ATOM 550 CA ILE A 36 4.591 5.329 -0.973 1.00 0.00 C ATOM 551 C ILE A 36 3.371 5.158 -0.006 1.00 0.00 C ATOM 552 O ILE A 36 3.332 5.947 0.920 1.00 0.00 O ATOM 553 CB ILE A 36 5.731 4.441 -0.384 1.00 0.00 C ATOM 554 CG1 ILE A 36 7.170 5.009 -0.636 1.00 0.00 C ATOM 555 CG2 ILE A 36 5.669 2.992 -0.872 1.00 0.00 C ATOM 556 CD1 ILE A 36 7.574 5.998 0.477 1.00 0.00 C ATOM 0 H ILE A 36 5.037 7.202 -0.077 1.00 0.00 H new ATOM 0 HA ILE A 36 4.347 5.035 -1.994 1.00 0.00 H new ATOM 0 HB ILE A 36 5.547 4.460 0.690 1.00 0.00 H new ATOM 0 HG12 ILE A 36 7.887 4.189 -0.677 1.00 0.00 H new ATOM 0 HG13 ILE A 36 7.203 5.510 -1.603 1.00 0.00 H new ATOM 0 HG21 ILE A 36 6.487 2.424 -0.429 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.718 2.549 -0.577 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.759 2.970 -1.958 1.00 0.00 H new ATOM 0 HD11 ILE A 36 8.576 6.378 0.280 1.00 0.00 H new ATOM 0 HD12 ILE A 36 6.869 6.829 0.499 1.00 0.00 H new ATOM 0 HD13 ILE A 36 7.563 5.487 1.440 1.00 0.00 H new ATOM 568 N GLU A 37 2.439 4.225 -0.181 1.00 0.00 N ATOM 569 CA GLU A 37 1.318 4.121 0.829 1.00 0.00 C ATOM 570 C GLU A 37 0.929 2.610 0.854 1.00 0.00 C ATOM 571 O GLU A 37 1.236 1.947 -0.125 1.00 0.00 O ATOM 572 CB GLU A 37 0.083 5.067 0.445 1.00 0.00 C ATOM 573 CG GLU A 37 -0.951 4.628 -0.594 1.00 0.00 C ATOM 574 CD GLU A 37 -1.932 5.819 -0.755 1.00 0.00 C ATOM 575 OE1 GLU A 37 -2.495 6.231 0.249 1.00 0.00 O ATOM 576 OE2 GLU A 37 -2.062 6.255 -1.887 1.00 0.00 O ATOM 0 H GLU A 37 2.407 3.556 -0.951 1.00 0.00 H new ATOM 0 HA GLU A 37 1.627 4.464 1.817 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.459 5.275 1.367 1.00 0.00 H new ATOM 0 HB3 GLU A 37 0.500 6.013 0.101 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.472 4.387 -1.543 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.477 3.732 -0.266 1.00 0.00 H new ATOM 583 N ARG A 38 0.283 2.125 1.908 1.00 0.00 N ATOM 584 CA ARG A 38 -0.149 0.666 2.092 1.00 0.00 C ATOM 585 C ARG A 38 -1.703 0.468 2.195 1.00 0.00 C ATOM 586 O ARG A 38 -2.360 1.434 2.531 1.00 0.00 O ATOM 587 CB ARG A 38 0.444 0.097 3.422 1.00 0.00 C ATOM 588 CG ARG A 38 1.963 -0.342 3.476 1.00 0.00 C ATOM 589 CD ARG A 38 2.990 0.612 2.825 1.00 0.00 C ATOM 590 NE ARG A 38 4.308 0.449 3.535 1.00 0.00 N ATOM 591 CZ ARG A 38 5.050 -0.629 3.433 1.00 0.00 C ATOM 592 NH1 ARG A 38 4.667 -1.633 2.693 1.00 0.00 N ATOM 593 NH2 ARG A 38 6.179 -0.665 4.093 1.00 0.00 N ATOM 0 H ARG A 38 0.020 2.714 2.698 1.00 0.00 H new ATOM 0 HA ARG A 38 0.218 0.151 1.204 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.295 0.851 4.194 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.156 -0.769 3.702 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.240 -0.477 4.522 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.052 -1.316 2.995 1.00 0.00 H new ATOM 0 HD2 ARG A 38 3.100 0.384 1.765 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.647 1.644 2.895 1.00 0.00 H new ATOM 0 HE ARG A 38 4.640 1.213 4.123 1.00 0.00 H new ATOM 0 HH11 ARG A 38 3.783 -1.585 2.186 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.252 -2.466 2.621 1.00 0.00 H new ATOM 0 HH21 ARG A 38 6.460 0.130 4.666 1.00 0.00 H new ATOM 0 HH22 ARG A 38 6.778 -1.489 4.034 1.00 0.00 H new ATOM 607 N GLY A 39 -2.279 -0.703 1.943 1.00 0.00 N ATOM 608 CA GLY A 39 -3.781 -0.820 2.067 1.00 0.00 C ATOM 609 C GLY A 39 -4.338 -2.295 2.007 1.00 0.00 C ATOM 610 O GLY A 39 -3.533 -3.209 1.951 1.00 0.00 O ATOM 0 H GLY A 39 -1.790 -1.554 1.666 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.090 -0.368 3.010 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.244 -0.239 1.269 1.00 0.00 H new ATOM 614 N CYS A 40 -5.659 -2.481 2.005 1.00 0.00 N ATOM 615 CA CYS A 40 -6.332 -3.849 1.955 1.00 0.00 C ATOM 616 C CYS A 40 -6.910 -4.045 0.540 1.00 0.00 C ATOM 617 O CYS A 40 -7.361 -3.067 -0.021 1.00 0.00 O ATOM 618 CB CYS A 40 -7.643 -4.033 2.855 1.00 0.00 C ATOM 619 SG CYS A 40 -7.723 -4.221 4.665 1.00 0.00 S ATOM 0 H CYS A 40 -6.323 -1.708 2.037 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.550 -4.529 2.291 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -8.271 -3.172 2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.148 -4.911 2.452 1.00 0.00 H new ATOM 624 N GLY A 41 -6.917 -5.219 -0.039 1.00 0.00 N ATOM 625 CA GLY A 41 -7.515 -5.318 -1.408 1.00 0.00 C ATOM 626 C GLY A 41 -6.413 -5.384 -2.460 1.00 0.00 C ATOM 627 O GLY A 41 -5.285 -5.557 -2.047 1.00 0.00 O ATOM 0 H GLY A 41 -6.550 -6.084 0.357 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -8.145 -6.205 -1.474 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -8.156 -4.457 -1.596 1.00 0.00 H new ATOM 631 N CYS A 42 -6.738 -5.264 -3.739 1.00 0.00 N ATOM 632 CA CYS A 42 -5.723 -5.309 -4.855 1.00 0.00 C ATOM 633 C CYS A 42 -6.341 -4.586 -6.107 1.00 0.00 C ATOM 634 O CYS A 42 -6.700 -5.265 -7.042 1.00 0.00 O ATOM 635 CB CYS A 42 -5.384 -6.815 -5.203 1.00 0.00 C ATOM 636 SG CYS A 42 -4.076 -7.286 -6.376 1.00 0.00 S ATOM 0 H CYS A 42 -7.697 -5.133 -4.062 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.802 -4.809 -4.556 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -5.145 -7.305 -4.259 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.307 -7.264 -5.571 1.00 0.00 H new ATOM 641 N PRO A 43 -6.494 -3.273 -6.118 1.00 0.00 N ATOM 642 CA PRO A 43 -7.072 -2.473 -7.275 1.00 0.00 C ATOM 643 C PRO A 43 -6.291 -2.382 -8.636 1.00 0.00 C ATOM 644 O PRO A 43 -5.201 -2.895 -8.768 1.00 0.00 O ATOM 645 CB PRO A 43 -7.284 -1.068 -6.716 1.00 0.00 C ATOM 646 CG PRO A 43 -7.245 -1.261 -5.157 1.00 0.00 C ATOM 647 CD PRO A 43 -6.170 -2.379 -4.979 1.00 0.00 C ATOM 0 HA PRO A 43 -7.962 -3.018 -7.590 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.504 -0.384 -7.052 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.237 -0.650 -7.041 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.964 -0.343 -4.642 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.214 -1.564 -4.762 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.155 -1.987 -5.039 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.259 -2.887 -4.019 1.00 0.00 H new ATOM 721 N GLY A 48 2.315 5.281 -15.265 1.00 0.00 N ATOM 722 CA GLY A 48 2.905 6.370 -14.482 1.00 0.00 C ATOM 723 C GLY A 48 2.863 5.977 -13.031 1.00 0.00 C ATOM 724 O GLY A 48 3.628 6.514 -12.254 1.00 0.00 O ATOM 0 HA2 GLY A 48 3.932 6.553 -14.797 1.00 0.00 H new ATOM 0 HA3 GLY A 48 2.353 7.296 -14.642 1.00 0.00 H new ATOM 728 N ILE A 49 2.009 5.062 -12.672 1.00 0.00 N ATOM 729 CA ILE A 49 1.954 4.684 -11.240 1.00 0.00 C ATOM 730 C ILE A 49 2.472 3.242 -11.214 1.00 0.00 C ATOM 731 O ILE A 49 2.447 2.631 -12.266 1.00 0.00 O ATOM 732 CB ILE A 49 0.455 4.867 -10.857 1.00 0.00 C ATOM 733 CG1 ILE A 49 0.083 6.385 -10.977 1.00 0.00 C ATOM 734 CG2 ILE A 49 0.127 4.353 -9.447 1.00 0.00 C ATOM 735 CD1 ILE A 49 -1.441 6.572 -10.913 1.00 0.00 C ATOM 0 H ILE A 49 1.363 4.572 -13.291 1.00 0.00 H new ATOM 0 HA ILE A 49 2.547 5.259 -10.529 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.138 4.268 -11.548 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.558 6.947 -10.173 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.466 6.786 -11.916 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.932 4.509 -9.240 1.00 0.00 H new ATOM 0 HG22 ILE A 49 0.356 3.289 -9.385 1.00 0.00 H new ATOM 0 HG23 ILE A 49 0.724 4.896 -8.714 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.681 7.632 -10.998 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -1.909 6.027 -11.733 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.815 6.190 -9.963 1.00 0.00 H new ATOM 747 N LYS A 50 2.909 2.741 -10.072 1.00 0.00 N ATOM 748 CA LYS A 50 3.426 1.327 -9.980 1.00 0.00 C ATOM 749 C LYS A 50 2.572 0.715 -8.855 1.00 0.00 C ATOM 750 O LYS A 50 2.222 1.473 -7.963 1.00 0.00 O ATOM 751 CB LYS A 50 4.906 1.254 -9.519 1.00 0.00 C ATOM 752 CG LYS A 50 5.985 1.440 -10.646 1.00 0.00 C ATOM 753 CD LYS A 50 6.150 0.138 -11.486 1.00 0.00 C ATOM 754 CE LYS A 50 7.537 0.110 -12.184 1.00 0.00 C ATOM 755 NZ LYS A 50 8.623 -0.184 -11.200 1.00 0.00 N ATOM 0 H LYS A 50 2.929 3.257 -9.192 1.00 0.00 H new ATOM 0 HA LYS A 50 3.370 0.833 -10.950 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.068 2.018 -8.758 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.070 0.288 -9.041 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.695 2.263 -11.299 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.941 1.710 -10.197 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.044 -0.734 -10.840 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.359 0.079 -12.234 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.538 -0.646 -12.970 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.726 1.070 -12.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.500 -0.415 -11.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.781 0.649 -10.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.345 -0.991 -10.607 1.00 0.00 H new ATOM 769 N LEU A 51 2.276 -0.574 -8.880 1.00 0.00 N ATOM 770 CA LEU A 51 1.431 -1.208 -7.800 1.00 0.00 C ATOM 771 C LEU A 51 1.986 -2.628 -7.578 1.00 0.00 C ATOM 772 O LEU A 51 2.698 -3.059 -8.464 1.00 0.00 O ATOM 773 CB LEU A 51 -0.013 -1.311 -8.299 1.00 0.00 C ATOM 774 CG LEU A 51 -1.072 -1.156 -7.173 1.00 0.00 C ATOM 775 CD1 LEU A 51 -2.283 -0.403 -7.797 1.00 0.00 C ATOM 776 CD2 LEU A 51 -1.571 -2.545 -6.637 1.00 0.00 C ATOM 0 H LEU A 51 2.586 -1.218 -9.608 1.00 0.00 H new ATOM 0 HA LEU A 51 1.455 -0.624 -6.880 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.183 -0.544 -9.055 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.152 -2.276 -8.787 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.629 -0.620 -6.334 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.057 -0.269 -7.041 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -1.958 0.572 -8.159 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -2.684 -0.984 -8.628 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.310 -2.388 -5.851 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.023 -3.109 -7.453 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.727 -3.104 -6.234 1.00 0.00 H new ATOM 788 N ASN A 52 1.685 -3.293 -6.473 1.00 0.00 N ATOM 789 CA ASN A 52 2.185 -4.710 -6.190 1.00 0.00 C ATOM 790 C ASN A 52 1.199 -5.345 -5.201 1.00 0.00 C ATOM 791 O ASN A 52 0.655 -4.547 -4.459 1.00 0.00 O ATOM 792 CB ASN A 52 3.547 -4.751 -5.504 1.00 0.00 C ATOM 793 CG ASN A 52 4.635 -4.954 -6.571 1.00 0.00 C ATOM 794 OD1 ASN A 52 4.930 -6.077 -6.932 1.00 0.00 O ATOM 795 ND2 ASN A 52 5.254 -3.936 -7.112 1.00 0.00 N ATOM 0 H ASN A 52 1.099 -2.909 -5.732 1.00 0.00 H new ATOM 0 HA ASN A 52 2.266 -5.222 -7.149 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.722 -3.824 -4.958 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.578 -5.561 -4.775 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.969 -4.093 -7.822 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.022 -2.986 -6.823 1.00 0.00 H new ATOM 802 N CYS A 53 0.977 -6.654 -5.156 1.00 0.00 N ATOM 803 CA CYS A 53 -0.010 -7.270 -4.169 1.00 0.00 C ATOM 804 C CYS A 53 0.555 -8.562 -3.523 1.00 0.00 C ATOM 805 O CYS A 53 1.420 -9.155 -4.141 1.00 0.00 O ATOM 806 CB CYS A 53 -1.342 -7.707 -4.856 1.00 0.00 C ATOM 807 SG CYS A 53 -2.311 -6.485 -5.783 1.00 0.00 S ATOM 0 H CYS A 53 1.439 -7.330 -5.764 1.00 0.00 H new ATOM 0 HA CYS A 53 -0.184 -6.488 -3.430 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.105 -8.522 -5.539 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -1.990 -8.118 -4.082 1.00 0.00 H new ATOM 812 N CYS A 54 0.086 -8.973 -2.353 1.00 0.00 N ATOM 813 CA CYS A 54 0.605 -10.236 -1.701 1.00 0.00 C ATOM 814 C CYS A 54 -0.566 -11.020 -1.066 1.00 0.00 C ATOM 815 O CYS A 54 -1.626 -10.431 -0.896 1.00 0.00 O ATOM 816 CB CYS A 54 1.671 -9.926 -0.578 1.00 0.00 C ATOM 817 SG CYS A 54 1.695 -8.406 0.415 1.00 0.00 S ATOM 0 H CYS A 54 -0.636 -8.486 -1.822 1.00 0.00 H new ATOM 0 HA CYS A 54 1.085 -10.827 -2.481 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.613 -10.751 0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 54 2.647 -9.989 -1.060 1.00 0.00 H new ATOM 822 N THR A 55 -0.370 -12.283 -0.736 1.00 0.00 N ATOM 823 CA THR A 55 -1.459 -13.082 -0.129 1.00 0.00 C ATOM 824 C THR A 55 -1.085 -13.588 1.290 1.00 0.00 C ATOM 825 O THR A 55 -1.954 -14.004 2.034 1.00 0.00 O ATOM 826 CB THR A 55 -1.740 -14.297 -1.065 1.00 0.00 C ATOM 827 OG1 THR A 55 -0.524 -15.040 -1.054 1.00 0.00 O ATOM 828 CG2 THR A 55 -1.790 -13.912 -2.571 1.00 0.00 C ATOM 0 H THR A 55 0.508 -12.785 -0.868 1.00 0.00 H new ATOM 0 HA THR A 55 -2.343 -12.454 -0.022 1.00 0.00 H new ATOM 0 HB THR A 55 -2.666 -14.765 -0.732 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.619 -15.831 -1.624 1.00 0.00 H new ATOM 0 HG21 THR A 55 -1.989 -14.802 -3.168 1.00 0.00 H new ATOM 0 HG22 THR A 55 -2.582 -13.181 -2.734 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.834 -13.482 -2.869 1.00 0.00 H new ATOM 836 N THR A 56 0.163 -13.555 1.643 1.00 0.00 N ATOM 837 CA THR A 56 0.486 -14.057 2.983 1.00 0.00 C ATOM 838 C THR A 56 0.385 -12.890 3.968 1.00 0.00 C ATOM 839 O THR A 56 0.389 -11.750 3.557 1.00 0.00 O ATOM 840 CB THR A 56 1.878 -14.667 2.787 1.00 0.00 C ATOM 841 OG1 THR A 56 2.357 -13.980 1.627 1.00 0.00 O ATOM 842 CG2 THR A 56 1.786 -16.152 2.324 1.00 0.00 C ATOM 0 H THR A 56 0.943 -13.214 1.081 1.00 0.00 H new ATOM 0 HA THR A 56 -0.178 -14.811 3.407 1.00 0.00 H new ATOM 0 HB THR A 56 2.468 -14.597 3.701 1.00 0.00 H new ATOM 0 HG1 THR A 56 3.258 -14.297 1.408 1.00 0.00 H new ATOM 0 HG21 THR A 56 2.790 -16.555 2.194 1.00 0.00 H new ATOM 0 HG22 THR A 56 1.255 -16.735 3.076 1.00 0.00 H new ATOM 0 HG23 THR A 56 1.248 -16.205 1.377 1.00 0.00 H new ATOM 850 N ASP A 57 0.319 -13.183 5.235 1.00 0.00 N ATOM 851 CA ASP A 57 0.203 -12.061 6.191 1.00 0.00 C ATOM 852 C ASP A 57 1.565 -11.487 6.504 1.00 0.00 C ATOM 853 O ASP A 57 2.556 -12.154 6.292 1.00 0.00 O ATOM 854 CB ASP A 57 -0.413 -12.525 7.528 1.00 0.00 C ATOM 855 CG ASP A 57 -1.854 -13.046 7.361 1.00 0.00 C ATOM 856 OD1 ASP A 57 -2.022 -14.085 6.742 1.00 0.00 O ATOM 857 OD2 ASP A 57 -2.716 -12.353 7.877 1.00 0.00 O ATOM 0 H ASP A 57 0.340 -14.120 5.637 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.436 -11.313 5.721 1.00 0.00 H new ATOM 0 HB2 ASP A 57 0.207 -13.312 7.957 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -0.409 -11.695 8.234 1.00 0.00 H new ATOM 862 N LYS A 58 1.489 -10.280 7.017 1.00 0.00 N ATOM 863 CA LYS A 58 2.633 -9.413 7.450 1.00 0.00 C ATOM 864 C LYS A 58 3.686 -9.412 6.350 1.00 0.00 C ATOM 865 O LYS A 58 4.857 -9.608 6.604 1.00 0.00 O ATOM 866 CB LYS A 58 3.172 -9.994 8.817 1.00 0.00 C ATOM 867 CG LYS A 58 4.202 -9.131 9.630 1.00 0.00 C ATOM 868 CD LYS A 58 3.868 -9.266 11.158 1.00 0.00 C ATOM 869 CE LYS A 58 5.030 -8.806 12.071 1.00 0.00 C ATOM 870 NZ LYS A 58 6.025 -9.904 12.249 1.00 0.00 N ATOM 0 H LYS A 58 0.589 -9.824 7.164 1.00 0.00 H new ATOM 0 HA LYS A 58 2.337 -8.376 7.610 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.313 -10.183 9.461 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.635 -10.959 8.610 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.219 -9.470 9.433 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.149 -8.087 9.321 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.980 -8.676 11.384 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.626 -10.305 11.382 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.517 -7.933 11.636 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.638 -8.502 13.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.797 -9.577 12.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.560 -10.726 12.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.412 -10.175 11.323 1.00 0.00 H new ATOM 884 N CYS A 59 3.229 -9.162 5.155 1.00 0.00 N ATOM 885 CA CYS A 59 4.159 -9.135 3.998 1.00 0.00 C ATOM 886 C CYS A 59 4.621 -7.718 3.788 1.00 0.00 C ATOM 887 O CYS A 59 5.766 -7.426 3.512 1.00 0.00 O ATOM 888 CB CYS A 59 3.444 -9.607 2.706 1.00 0.00 C ATOM 889 SG CYS A 59 1.763 -9.012 2.347 1.00 0.00 S ATOM 0 H CYS A 59 2.251 -8.976 4.932 1.00 0.00 H new ATOM 0 HA CYS A 59 4.998 -9.800 4.206 1.00 0.00 H new ATOM 0 HB2 CYS A 59 4.076 -9.330 1.862 1.00 0.00 H new ATOM 0 HB3 CYS A 59 3.407 -10.696 2.732 1.00 0.00 H new ATOM 894 N ASN A 60 3.688 -6.839 3.940 1.00 0.00 N ATOM 895 CA ASN A 60 3.973 -5.390 3.752 1.00 0.00 C ATOM 896 C ASN A 60 4.322 -4.775 5.064 1.00 0.00 C ATOM 897 O ASN A 60 3.736 -3.796 5.477 1.00 0.00 O ATOM 898 CB ASN A 60 2.756 -4.659 3.218 1.00 0.00 C ATOM 899 CG ASN A 60 1.533 -4.963 4.114 1.00 0.00 C ATOM 900 OD1 ASN A 60 1.617 -5.715 5.074 1.00 0.00 O ATOM 901 ND2 ASN A 60 0.380 -4.410 3.830 1.00 0.00 N ATOM 0 H ASN A 60 2.724 -7.058 4.190 1.00 0.00 H new ATOM 0 HA ASN A 60 4.796 -5.305 3.043 1.00 0.00 H new ATOM 0 HB2 ASN A 60 2.945 -3.586 3.195 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.554 -4.969 2.193 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.437 -4.608 4.408 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.299 -3.781 3.031 1.00 0.00 H new ATOM 908 N ASN A 61 5.299 -5.380 5.660 1.00 0.00 N ATOM 909 CA ASN A 61 5.798 -4.922 6.998 1.00 0.00 C ATOM 910 C ASN A 61 6.615 -3.658 6.847 1.00 0.00 C ATOM 911 O ASN A 61 7.166 -3.501 5.771 1.00 0.00 O ATOM 912 CB ASN A 61 6.679 -6.013 7.597 1.00 0.00 C ATOM 913 CG ASN A 61 7.282 -5.564 8.935 1.00 0.00 C ATOM 914 OD1 ASN A 61 6.602 -5.537 9.939 1.00 0.00 O ATOM 915 ND2 ASN A 61 8.539 -5.205 9.016 1.00 0.00 N ATOM 916 OXT ASN A 61 6.669 -2.909 7.807 1.00 0.00 O ATOM 0 H ASN A 61 5.789 -6.189 5.278 1.00 0.00 H new ATOM 0 HA ASN A 61 4.946 -4.721 7.648 1.00 0.00 H new ATOM 0 HB2 ASN A 61 6.091 -6.919 7.745 1.00 0.00 H new ATOM 0 HB3 ASN A 61 7.479 -6.263 6.900 1.00 0.00 H new ATOM 0 HD21 ASN A 61 8.928 -4.910 9.911 1.00 0.00 H new ATOM 0 HD22 ASN A 61 9.128 -5.220 8.184 1.00 0.00 H new