USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 304 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 1:sc= -1.09 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0269 X(o=-0.027,f=0.024) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 75:sc= -1.18 USER MOD Single : A 31 TYR OH : rot -179:sc= -3.38! USER MOD Single : A 33 ASN : amide:sc= -1.81 K(o=-1.8,f=-4.6!) USER MOD Single : A 34 LYS NZ :NH3+ -153:sc= 0.559 (180deg=-0.109) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 44 SER OG : rot -160:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.27 K(o=-0.27,f=-2!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.195 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -2.14 X(o=-2.1,f=-2.5) USER MOD Single : A 55 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.253) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -4.492 3.929 -1.627 1.00 0.00 N ATOM 66 CA VAL A 6 -4.514 3.875 -0.175 1.00 0.00 C ATOM 67 C VAL A 6 -4.046 5.218 0.387 1.00 0.00 C ATOM 68 O VAL A 6 -2.981 5.712 0.022 1.00 0.00 O ATOM 69 CB VAL A 6 -3.671 2.696 0.317 1.00 0.00 C ATOM 70 CG1 VAL A 6 -4.013 1.419 -0.454 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.178 3.011 0.221 1.00 0.00 C ATOM 0 HA VAL A 6 -5.529 3.706 0.186 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.910 2.528 1.367 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.400 0.596 -0.085 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.067 1.179 -0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.816 1.571 -1.515 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.602 2.157 0.577 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.916 3.218 -0.816 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.950 3.883 0.834 1.00 0.00 H new ATOM 81 N ASP A 7 -4.867 5.772 1.268 1.00 0.00 N ATOM 82 CA ASP A 7 -4.552 7.049 1.886 1.00 0.00 C ATOM 83 C ASP A 7 -3.502 6.837 2.978 1.00 0.00 C ATOM 84 O ASP A 7 -3.657 5.967 3.832 1.00 0.00 O ATOM 85 CB ASP A 7 -5.791 7.668 2.535 1.00 0.00 C ATOM 86 CG ASP A 7 -5.815 9.198 2.553 1.00 0.00 C ATOM 87 OD1 ASP A 7 -5.018 9.841 3.251 1.00 0.00 O ATOM 88 OD2 ASP A 7 -6.714 9.738 1.801 1.00 0.00 O ATOM 0 H ASP A 7 -5.750 5.359 1.568 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.181 7.717 1.109 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.676 7.312 2.007 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.865 7.306 3.561 1.00 0.00 H new ATOM 93 N CYS A 8 -2.455 7.649 2.914 1.00 0.00 N ATOM 94 CA CYS A 8 -1.380 7.561 3.886 1.00 0.00 C ATOM 95 C CYS A 8 -1.212 8.934 4.540 1.00 0.00 C ATOM 96 O CYS A 8 -0.091 9.413 4.706 1.00 0.00 O ATOM 97 CB CYS A 8 -0.080 7.068 3.249 1.00 0.00 C ATOM 98 SG CYS A 8 0.144 5.252 3.267 1.00 0.00 S ATOM 0 H CYS A 8 -2.330 8.370 2.204 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.634 6.825 4.649 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.044 7.414 2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.760 7.529 3.769 1.00 0.00 H new ATOM 102 N SER A 9 -2.341 9.528 4.896 1.00 0.00 N ATOM 103 CA SER A 9 -2.332 10.835 5.529 1.00 0.00 C ATOM 104 C SER A 9 -2.339 10.680 7.051 1.00 0.00 C ATOM 105 O SER A 9 -1.948 11.596 7.774 1.00 0.00 O ATOM 106 CB SER A 9 -3.529 11.674 5.076 1.00 0.00 C ATOM 107 OG SER A 9 -3.717 12.823 5.898 1.00 0.00 O ATOM 0 H SER A 9 -3.269 9.128 4.758 1.00 0.00 H new ATOM 0 HA SER A 9 -1.423 11.355 5.227 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.382 11.988 4.043 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.430 11.061 5.098 1.00 0.00 H new ATOM 0 HG SER A 9 -4.489 13.333 5.576 1.00 0.00 H new ATOM 112 N GLU A 10 -2.788 9.515 7.493 1.00 0.00 N ATOM 113 CA GLU A 10 -2.852 9.229 8.917 1.00 0.00 C ATOM 114 C GLU A 10 -2.304 7.828 9.201 1.00 0.00 C ATOM 115 O GLU A 10 -2.964 7.019 9.850 1.00 0.00 O ATOM 116 CB GLU A 10 -4.280 9.375 9.443 1.00 0.00 C ATOM 117 CG GLU A 10 -5.245 8.476 8.669 1.00 0.00 C ATOM 118 CD GLU A 10 -6.090 7.629 9.623 1.00 0.00 C ATOM 119 OE1 GLU A 10 -6.251 7.992 10.797 1.00 0.00 O ATOM 120 OE2 GLU A 10 -6.590 6.558 9.105 1.00 0.00 O ATOM 0 H GLU A 10 -3.111 8.758 6.891 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.231 9.955 9.442 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.309 9.119 10.502 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.598 10.414 9.358 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.897 9.088 8.046 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.683 7.825 7.999 1.00 0.00 H new ATOM 126 N TYR A 11 -1.101 7.585 8.701 1.00 0.00 N ATOM 127 CA TYR A 11 -0.457 6.297 8.893 1.00 0.00 C ATOM 128 C TYR A 11 1.015 6.353 8.479 1.00 0.00 C ATOM 129 O TYR A 11 1.353 6.065 7.333 1.00 0.00 O ATOM 130 CB TYR A 11 -1.194 5.316 7.978 1.00 0.00 C ATOM 131 CG TYR A 11 -2.192 4.415 8.709 1.00 0.00 C ATOM 132 CD1 TYR A 11 -1.880 3.909 9.955 1.00 0.00 C ATOM 133 CD2 TYR A 11 -3.402 4.108 8.122 1.00 0.00 C ATOM 134 CE1 TYR A 11 -2.819 3.061 10.641 1.00 0.00 C ATOM 135 CE2 TYR A 11 -4.341 3.259 8.809 1.00 0.00 C ATOM 136 CZ TYR A 11 -4.003 2.777 10.034 1.00 0.00 C ATOM 137 OH TYR A 11 -4.890 1.976 10.684 1.00 0.00 O ATOM 0 H TYR A 11 -0.556 8.259 8.163 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.496 6.001 9.941 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.723 5.879 7.210 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.462 4.691 7.467 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.933 4.149 10.414 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.645 4.504 7.147 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.589 2.659 11.617 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.292 3.011 8.361 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.692 1.860 10.132 1.00 0.00 H new ATOM 146 N PRO A 12 1.874 6.736 9.461 1.00 0.00 N ATOM 147 CA PRO A 12 3.302 6.832 9.212 1.00 0.00 C ATOM 148 C PRO A 12 3.943 5.445 9.144 1.00 0.00 C ATOM 149 O PRO A 12 3.439 4.495 9.741 1.00 0.00 O ATOM 150 CB PRO A 12 3.844 7.683 10.349 1.00 0.00 C ATOM 151 CG PRO A 12 2.787 7.641 11.441 1.00 0.00 C ATOM 152 CD PRO A 12 1.510 7.084 10.832 1.00 0.00 C ATOM 0 HA PRO A 12 3.530 7.287 8.248 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.795 7.292 10.711 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.025 8.706 10.019 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.119 7.016 12.270 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.614 8.639 11.844 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.157 6.211 11.382 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.707 7.821 10.854 1.00 0.00 H new ATOM 157 N LYS A 13 5.045 5.372 8.413 1.00 0.00 N ATOM 158 CA LYS A 13 5.760 4.117 8.259 1.00 0.00 C ATOM 159 C LYS A 13 6.545 3.822 9.539 1.00 0.00 C ATOM 160 O LYS A 13 6.977 2.692 9.761 1.00 0.00 O ATOM 161 CB LYS A 13 6.626 4.144 6.999 1.00 0.00 C ATOM 162 CG LYS A 13 7.915 4.932 7.236 1.00 0.00 C ATOM 163 CD LYS A 13 9.147 4.071 6.947 1.00 0.00 C ATOM 164 CE LYS A 13 10.281 4.914 6.361 1.00 0.00 C ATOM 165 NZ LYS A 13 11.530 4.124 6.288 1.00 0.00 N ATOM 0 H LYS A 13 5.461 6.163 7.920 1.00 0.00 H new ATOM 0 HA LYS A 13 5.059 3.294 8.118 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.869 3.125 6.699 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.067 4.593 6.179 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.927 5.816 6.598 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.946 5.283 8.268 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.483 3.591 7.866 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.883 3.275 6.250 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.006 5.263 5.366 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.439 5.799 6.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.289 4.711 5.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.800 3.812 7.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.380 3.292 5.682 1.00 0.00 H new ATOM 175 N ASP A 14 6.707 4.859 10.348 1.00 0.00 N ATOM 176 CA ASP A 14 7.433 4.726 11.600 1.00 0.00 C ATOM 177 C ASP A 14 6.532 4.053 12.637 1.00 0.00 C ATOM 178 O ASP A 14 7.007 3.289 13.474 1.00 0.00 O ATOM 179 CB ASP A 14 7.844 6.095 12.146 1.00 0.00 C ATOM 180 CG ASP A 14 6.745 7.159 12.117 1.00 0.00 C ATOM 181 OD1 ASP A 14 5.757 7.077 12.862 1.00 0.00 O ATOM 182 OD2 ASP A 14 6.936 8.117 11.275 1.00 0.00 O ATOM 0 H ASP A 14 6.348 5.795 10.161 1.00 0.00 H new ATOM 0 HA ASP A 14 8.326 4.131 11.411 1.00 0.00 H new ATOM 0 HB2 ASP A 14 8.183 5.972 13.175 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.696 6.458 11.571 1.00 0.00 H new ATOM 187 N ALA A 15 5.247 4.363 12.548 1.00 0.00 N ATOM 188 CA ALA A 15 4.276 3.799 13.469 1.00 0.00 C ATOM 189 C ALA A 15 3.406 2.783 12.726 1.00 0.00 C ATOM 190 O ALA A 15 3.649 1.580 12.800 1.00 0.00 O ATOM 191 CB ALA A 15 3.451 4.925 14.095 1.00 0.00 C ATOM 0 H ALA A 15 4.856 4.998 11.852 1.00 0.00 H new ATOM 0 HA ALA A 15 4.778 3.273 14.281 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.722 4.501 14.786 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.112 5.603 14.635 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.930 5.474 13.310 1.00 0.00 H new ATOM 197 N CYS A 16 2.409 3.305 12.027 1.00 0.00 N ATOM 198 CA CYS A 16 1.501 2.460 11.271 1.00 0.00 C ATOM 199 C CYS A 16 1.088 1.284 12.159 1.00 0.00 C ATOM 200 O CYS A 16 0.752 0.211 11.659 1.00 0.00 O ATOM 201 CB CYS A 16 2.128 1.989 9.957 1.00 0.00 C ATOM 202 SG CYS A 16 1.277 2.577 8.446 1.00 0.00 S ATOM 0 H CYS A 16 2.210 4.304 11.968 1.00 0.00 H new ATOM 0 HA CYS A 16 0.616 3.032 10.991 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.165 2.322 9.926 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.143 0.899 9.948 1.00 0.00 H new ATOM 206 N THR A 17 1.127 1.525 13.460 1.00 0.00 N ATOM 207 CA THR A 17 0.761 0.500 14.423 1.00 0.00 C ATOM 208 C THR A 17 1.229 -0.875 13.942 1.00 0.00 C ATOM 209 O THR A 17 2.220 -0.980 13.222 1.00 0.00 O ATOM 210 CB THR A 17 -0.750 0.582 14.652 1.00 0.00 C ATOM 211 OG1 THR A 17 -1.031 1.979 14.610 1.00 0.00 O ATOM 212 CG2 THR A 17 -1.152 0.163 16.067 1.00 0.00 C ATOM 0 H THR A 17 1.407 2.416 13.871 1.00 0.00 H new ATOM 0 HA THR A 17 1.258 0.662 15.380 1.00 0.00 H new ATOM 0 HB THR A 17 -1.262 -0.051 13.928 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.990 2.124 14.748 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.234 0.240 16.176 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.842 -0.867 16.243 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.667 0.817 16.792 1.00 0.00 H new ATOM 220 N LEU A 18 0.492 -1.895 14.359 1.00 0.00 N ATOM 221 CA LEU A 18 0.819 -3.259 13.978 1.00 0.00 C ATOM 222 C LEU A 18 -0.209 -3.760 12.961 1.00 0.00 C ATOM 223 O LEU A 18 -0.358 -4.966 12.768 1.00 0.00 O ATOM 224 CB LEU A 18 0.941 -4.146 15.218 1.00 0.00 C ATOM 225 CG LEU A 18 2.097 -5.148 15.216 1.00 0.00 C ATOM 226 CD1 LEU A 18 3.040 -4.899 16.396 1.00 0.00 C ATOM 227 CD2 LEU A 18 1.577 -6.586 15.191 1.00 0.00 C ATOM 0 H LEU A 18 -0.330 -1.804 14.956 1.00 0.00 H new ATOM 0 HA LEU A 18 1.793 -3.296 13.491 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.046 -3.502 16.091 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.009 -4.698 15.339 1.00 0.00 H new ATOM 0 HG LEU A 18 2.676 -5.000 14.304 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.853 -5.625 16.371 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.451 -3.892 16.327 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.489 -5.003 17.331 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.419 -7.278 15.190 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.961 -6.766 16.072 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.979 -6.741 14.293 1.00 0.00 H new ATOM 238 N GLU A 19 -0.891 -2.809 12.340 1.00 0.00 N ATOM 239 CA GLU A 19 -1.900 -3.140 11.348 1.00 0.00 C ATOM 240 C GLU A 19 -1.247 -3.768 10.114 1.00 0.00 C ATOM 241 O GLU A 19 -0.235 -3.271 9.622 1.00 0.00 O ATOM 242 CB GLU A 19 -2.717 -1.905 10.965 1.00 0.00 C ATOM 243 CG GLU A 19 -4.121 -1.966 11.573 1.00 0.00 C ATOM 244 CD GLU A 19 -4.066 -1.808 13.094 1.00 0.00 C ATOM 245 OE1 GLU A 19 -2.972 -1.714 13.669 1.00 0.00 O ATOM 246 OE2 GLU A 19 -5.215 -1.781 13.681 1.00 0.00 O ATOM 0 H GLU A 19 -0.765 -1.810 12.504 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.584 -3.868 11.784 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.206 -1.006 11.309 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.789 -1.835 9.880 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.742 -1.179 11.144 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.590 -2.916 11.319 1.00 0.00 H new ATOM 252 N TYR A 20 -1.852 -4.852 9.651 1.00 0.00 N ATOM 253 CA TYR A 20 -1.342 -5.553 8.486 1.00 0.00 C ATOM 254 C TYR A 20 -2.415 -5.666 7.401 1.00 0.00 C ATOM 255 O TYR A 20 -3.472 -6.253 7.628 1.00 0.00 O ATOM 256 CB TYR A 20 -0.971 -6.957 8.967 1.00 0.00 C ATOM 257 CG TYR A 20 -1.215 -8.056 7.930 1.00 0.00 C ATOM 258 CD1 TYR A 20 -0.422 -8.131 6.805 1.00 0.00 C ATOM 259 CD2 TYR A 20 -2.230 -8.971 8.123 1.00 0.00 C ATOM 260 CE1 TYR A 20 -0.653 -9.165 5.829 1.00 0.00 C ATOM 261 CE2 TYR A 20 -2.462 -10.005 7.147 1.00 0.00 C ATOM 262 CZ TYR A 20 -1.662 -10.051 6.049 1.00 0.00 C ATOM 263 OH TYR A 20 -1.880 -11.027 5.128 1.00 0.00 O ATOM 0 H TYR A 20 -2.691 -5.262 10.062 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.493 -5.020 8.059 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.082 -6.966 9.250 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.545 -7.186 9.865 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.372 -7.415 6.655 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.850 -8.912 9.005 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.039 -9.235 4.943 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.253 -10.727 7.285 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.224 -10.947 4.405 1.00 0.00 H new ATOM 272 N ARG A 21 -2.107 -5.095 6.246 1.00 0.00 N ATOM 273 CA ARG A 21 -3.032 -5.124 5.126 1.00 0.00 C ATOM 274 C ARG A 21 -2.272 -5.337 3.816 1.00 0.00 C ATOM 275 O ARG A 21 -1.580 -4.437 3.341 1.00 0.00 O ATOM 276 CB ARG A 21 -3.831 -3.823 5.038 1.00 0.00 C ATOM 277 CG ARG A 21 -5.028 -3.850 5.991 1.00 0.00 C ATOM 278 CD ARG A 21 -4.699 -3.136 7.304 1.00 0.00 C ATOM 279 NE ARG A 21 -5.471 -1.877 7.402 1.00 0.00 N ATOM 280 CZ ARG A 21 -6.754 -1.811 7.783 1.00 0.00 C ATOM 281 NH1 ARG A 21 -7.418 -2.930 8.102 1.00 0.00 N ATOM 282 NH2 ARG A 21 -7.374 -0.624 7.843 1.00 0.00 N ATOM 0 H ARG A 21 -1.229 -4.609 6.061 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.723 -5.951 5.288 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.186 -2.979 5.282 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.179 -3.674 4.016 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.885 -3.372 5.518 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.312 -4.882 6.195 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.934 -3.783 8.149 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.631 -2.923 7.354 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.997 -1.006 7.165 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.947 -3.833 8.055 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -8.395 -2.878 8.392 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.869 0.228 7.599 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.351 -0.573 8.133 1.00 0.00 H new ATOM 293 N PRO A 22 -2.429 -6.566 3.252 1.00 0.00 N ATOM 294 CA PRO A 22 -1.765 -6.909 2.006 1.00 0.00 C ATOM 295 C PRO A 22 -2.454 -6.237 0.816 1.00 0.00 C ATOM 296 O PRO A 22 -3.669 -6.045 0.824 1.00 0.00 O ATOM 297 CB PRO A 22 -1.812 -8.427 1.941 1.00 0.00 C ATOM 298 CG PRO A 22 -2.901 -8.853 2.911 1.00 0.00 C ATOM 299 CD PRO A 22 -3.240 -7.657 3.786 1.00 0.00 C ATOM 0 HA PRO A 22 -0.735 -6.554 1.965 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.035 -8.768 0.930 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.851 -8.860 2.219 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.784 -9.192 2.369 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.562 -9.689 3.522 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.303 -7.420 3.739 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.003 -7.852 4.832 1.00 0.00 H new ATOM 304 N LEU A 23 -1.647 -5.897 -0.179 1.00 0.00 N ATOM 305 CA LEU A 23 -2.163 -5.251 -1.373 1.00 0.00 C ATOM 306 C LEU A 23 -1.171 -5.446 -2.522 1.00 0.00 C ATOM 307 O LEU A 23 -0.042 -5.881 -2.305 1.00 0.00 O ATOM 308 CB LEU A 23 -2.494 -3.785 -1.089 1.00 0.00 C ATOM 309 CG LEU A 23 -1.335 -2.922 -0.584 1.00 0.00 C ATOM 310 CD1 LEU A 23 -1.656 -1.432 -0.733 1.00 0.00 C ATOM 311 CD2 LEU A 23 -0.966 -3.288 0.855 1.00 0.00 C ATOM 0 H LEU A 23 -0.640 -6.057 -0.182 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.102 -5.712 -1.680 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.883 -3.337 -2.003 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.295 -3.750 -0.351 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.461 -3.127 -1.202 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.817 -0.841 -0.367 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.832 -1.201 -1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.548 -1.192 -0.154 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.140 -2.660 1.190 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.828 -3.130 1.503 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.667 -4.335 0.899 1.00 0.00 H new ATOM 322 N CYS A 24 -1.630 -5.115 -3.720 1.00 0.00 N ATOM 323 CA CYS A 24 -0.798 -5.249 -4.904 1.00 0.00 C ATOM 324 C CYS A 24 -0.759 -3.897 -5.619 1.00 0.00 C ATOM 325 O CYS A 24 -1.715 -3.126 -5.549 1.00 0.00 O ATOM 326 CB CYS A 24 -1.295 -6.366 -5.822 1.00 0.00 C ATOM 327 SG CYS A 24 -0.710 -6.256 -7.553 1.00 0.00 S ATOM 0 H CYS A 24 -2.568 -4.754 -3.896 1.00 0.00 H new ATOM 0 HA CYS A 24 0.213 -5.533 -4.611 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.981 -7.324 -5.408 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.385 -6.360 -5.821 1.00 0.00 H new ATOM 331 N GLY A 25 0.357 -3.650 -6.290 1.00 0.00 N ATOM 332 CA GLY A 25 0.532 -2.405 -7.017 1.00 0.00 C ATOM 333 C GLY A 25 0.448 -2.635 -8.527 1.00 0.00 C ATOM 334 O GLY A 25 0.628 -3.757 -8.999 1.00 0.00 O ATOM 0 H GLY A 25 1.148 -4.291 -6.345 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.233 -1.691 -6.711 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.497 -1.966 -6.766 1.00 0.00 H new ATOM 338 N SER A 26 0.176 -1.554 -9.244 1.00 0.00 N ATOM 339 CA SER A 26 0.065 -1.624 -10.691 1.00 0.00 C ATOM 340 C SER A 26 1.344 -2.218 -11.285 1.00 0.00 C ATOM 341 O SER A 26 1.309 -2.838 -12.348 1.00 0.00 O ATOM 342 CB SER A 26 -0.207 -0.243 -11.290 1.00 0.00 C ATOM 343 OG SER A 26 0.212 -0.159 -12.649 1.00 0.00 O ATOM 0 H SER A 26 0.029 -0.625 -8.849 1.00 0.00 H new ATOM 0 HA SER A 26 -0.777 -2.270 -10.939 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.273 -0.023 -11.225 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.311 0.515 -10.703 1.00 0.00 H new ATOM 0 HG SER A 26 0.020 0.737 -12.996 1.00 0.00 H new ATOM 348 N ASP A 27 2.442 -2.008 -10.574 1.00 0.00 N ATOM 349 CA ASP A 27 3.729 -2.515 -11.017 1.00 0.00 C ATOM 350 C ASP A 27 3.815 -4.012 -10.713 1.00 0.00 C ATOM 351 O ASP A 27 4.787 -4.670 -11.082 1.00 0.00 O ATOM 352 CB ASP A 27 4.877 -1.817 -10.286 1.00 0.00 C ATOM 353 CG ASP A 27 4.809 -1.886 -8.759 1.00 0.00 C ATOM 354 OD1 ASP A 27 3.739 -1.703 -8.159 1.00 0.00 O ATOM 355 OD2 ASP A 27 5.929 -2.144 -8.174 1.00 0.00 O ATOM 0 H ASP A 27 2.467 -1.493 -9.694 1.00 0.00 H new ATOM 0 HA ASP A 27 3.815 -2.326 -12.087 1.00 0.00 H new ATOM 0 HB2 ASP A 27 5.818 -2.259 -10.613 1.00 0.00 H new ATOM 0 HB3 ASP A 27 4.896 -0.769 -10.587 1.00 0.00 H new ATOM 360 N ASN A 28 2.785 -4.508 -10.043 1.00 0.00 N ATOM 361 CA ASN A 28 2.732 -5.915 -9.685 1.00 0.00 C ATOM 362 C ASN A 28 3.563 -6.147 -8.423 1.00 0.00 C ATOM 363 O ASN A 28 4.128 -7.225 -8.235 1.00 0.00 O ATOM 364 CB ASN A 28 3.311 -6.789 -10.800 1.00 0.00 C ATOM 365 CG ASN A 28 2.723 -8.201 -10.751 1.00 0.00 C ATOM 366 OD1 ASN A 28 3.217 -9.083 -10.069 1.00 0.00 O ATOM 367 ND2 ASN A 28 1.644 -8.364 -11.510 1.00 0.00 N ATOM 0 H ASN A 28 1.980 -3.960 -9.739 1.00 0.00 H new ATOM 0 HA ASN A 28 1.688 -6.183 -9.522 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.099 -6.336 -11.769 1.00 0.00 H new ATOM 0 HB3 ASN A 28 4.395 -6.839 -10.702 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.178 -9.270 -11.546 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.282 -7.583 -12.057 1.00 0.00 H new ATOM 373 N LYS A 29 3.613 -5.119 -7.588 1.00 0.00 N ATOM 374 CA LYS A 29 4.367 -5.198 -6.349 1.00 0.00 C ATOM 375 C LYS A 29 3.454 -5.707 -5.233 1.00 0.00 C ATOM 376 O LYS A 29 2.289 -5.318 -5.153 1.00 0.00 O ATOM 377 CB LYS A 29 5.028 -3.852 -6.037 1.00 0.00 C ATOM 378 CG LYS A 29 6.544 -3.930 -6.223 1.00 0.00 C ATOM 379 CD LYS A 29 7.238 -2.728 -5.579 1.00 0.00 C ATOM 380 CE LYS A 29 8.758 -2.896 -5.602 1.00 0.00 C ATOM 381 NZ LYS A 29 9.402 -1.701 -6.192 1.00 0.00 N ATOM 0 H LYS A 29 3.144 -4.227 -7.746 1.00 0.00 H new ATOM 0 HA LYS A 29 5.183 -5.914 -6.445 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.617 -3.081 -6.689 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.798 -3.559 -5.013 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.921 -4.852 -5.781 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.782 -3.965 -7.286 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.961 -1.817 -6.109 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.897 -2.615 -4.550 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.128 -3.053 -4.589 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.023 -3.782 -6.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.434 -1.831 -6.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.062 -1.569 -7.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.163 -0.862 -5.625 1.00 0.00 H new ATOM 391 N THR A 30 4.014 -6.571 -4.399 1.00 0.00 N ATOM 392 CA THR A 30 3.265 -7.139 -3.292 1.00 0.00 C ATOM 393 C THR A 30 3.635 -6.439 -1.983 1.00 0.00 C ATOM 394 O THR A 30 4.803 -6.413 -1.597 1.00 0.00 O ATOM 395 CB THR A 30 3.522 -8.646 -3.269 1.00 0.00 C ATOM 396 OG1 THR A 30 2.587 -9.173 -4.207 1.00 0.00 O ATOM 397 CG2 THR A 30 3.120 -9.290 -1.941 1.00 0.00 C ATOM 0 H THR A 30 4.980 -6.892 -4.468 1.00 0.00 H new ATOM 0 HA THR A 30 2.194 -6.981 -3.417 1.00 0.00 H new ATOM 0 HB THR A 30 4.579 -8.835 -3.459 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.893 -8.979 -5.118 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.324 -10.360 -1.979 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.693 -8.840 -1.130 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.056 -9.129 -1.766 1.00 0.00 H new ATOM 405 N TYR A 31 2.619 -5.888 -1.335 1.00 0.00 N ATOM 406 CA TYR A 31 2.823 -5.191 -0.077 1.00 0.00 C ATOM 407 C TYR A 31 2.076 -5.886 1.063 1.00 0.00 C ATOM 408 O TYR A 31 1.103 -6.600 0.829 1.00 0.00 O ATOM 409 CB TYR A 31 2.240 -3.789 -0.273 1.00 0.00 C ATOM 410 CG TYR A 31 2.703 -3.097 -1.557 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.873 -2.365 -1.562 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.950 -3.204 -2.708 1.00 0.00 C ATOM 413 CE1 TYR A 31 4.309 -1.714 -2.770 1.00 0.00 C ATOM 414 CE2 TYR A 31 2.386 -2.552 -3.916 1.00 0.00 C ATOM 415 CZ TYR A 31 3.545 -1.839 -3.887 1.00 0.00 C ATOM 416 OH TYR A 31 3.956 -1.224 -5.028 1.00 0.00 O ATOM 0 H TYR A 31 1.652 -5.910 -1.658 1.00 0.00 H new ATOM 0 HA TYR A 31 3.881 -5.172 0.184 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.152 -3.857 -0.281 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.515 -3.170 0.581 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.461 -2.281 -0.660 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.034 -3.776 -2.703 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.223 -1.139 -2.788 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.806 -2.627 -4.824 1.00 0.00 H new ATOM 0 HH TYR A 31 3.304 -1.388 -5.741 1.00 0.00 H new ATOM 425 N GLY A 32 2.561 -5.652 2.274 1.00 0.00 N ATOM 426 CA GLY A 32 1.952 -6.247 3.451 1.00 0.00 C ATOM 427 C GLY A 32 1.184 -5.199 4.260 1.00 0.00 C ATOM 428 O GLY A 32 0.244 -5.531 4.981 1.00 0.00 O ATOM 0 H GLY A 32 3.368 -5.059 2.465 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.275 -7.047 3.150 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.723 -6.700 4.074 1.00 0.00 H new ATOM 432 N ASN A 33 1.614 -3.954 4.114 1.00 0.00 N ATOM 433 CA ASN A 33 0.978 -2.855 4.822 1.00 0.00 C ATOM 434 C ASN A 33 0.829 -1.663 3.875 1.00 0.00 C ATOM 435 O ASN A 33 1.601 -1.517 2.928 1.00 0.00 O ATOM 436 CB ASN A 33 1.824 -2.408 6.016 1.00 0.00 C ATOM 437 CG ASN A 33 2.419 -3.612 6.748 1.00 0.00 C ATOM 438 OD1 ASN A 33 3.055 -4.474 6.164 1.00 0.00 O ATOM 439 ND2 ASN A 33 2.179 -3.623 8.056 1.00 0.00 N ATOM 0 H ASN A 33 2.394 -3.682 3.516 1.00 0.00 H new ATOM 0 HA ASN A 33 0.006 -3.198 5.177 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.626 -1.754 5.674 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.210 -1.827 6.704 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.535 -4.385 8.633 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.639 -2.870 8.482 1.00 0.00 H new ATOM 445 N LYS A 34 -0.169 -0.841 4.163 1.00 0.00 N ATOM 446 CA LYS A 34 -0.430 0.335 3.349 1.00 0.00 C ATOM 447 C LYS A 34 0.768 1.284 3.433 1.00 0.00 C ATOM 448 O LYS A 34 1.063 2.001 2.480 1.00 0.00 O ATOM 449 CB LYS A 34 -1.757 0.982 3.751 1.00 0.00 C ATOM 450 CG LYS A 34 -2.893 -0.044 3.733 1.00 0.00 C ATOM 451 CD LYS A 34 -3.518 -0.145 2.341 1.00 0.00 C ATOM 452 CE LYS A 34 -4.325 -1.437 2.195 1.00 0.00 C ATOM 453 NZ LYS A 34 -5.315 -1.311 1.102 1.00 0.00 N ATOM 0 H LYS A 34 -0.807 -0.966 4.949 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.543 0.056 2.302 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.668 1.414 4.748 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.989 1.799 3.068 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.512 -1.019 4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.656 0.240 4.458 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -4.165 0.714 2.166 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.735 -0.114 1.584 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.653 -2.271 1.990 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.836 -1.661 3.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.120 -1.942 1.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.651 -0.328 1.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.871 -1.574 0.199 1.00 0.00 H new ATOM 463 N CYS A 35 1.423 1.256 4.585 1.00 0.00 N ATOM 464 CA CYS A 35 2.581 2.106 4.806 1.00 0.00 C ATOM 465 C CYS A 35 3.687 1.670 3.843 1.00 0.00 C ATOM 466 O CYS A 35 4.344 2.507 3.225 1.00 0.00 O ATOM 467 CB CYS A 35 3.044 2.062 6.264 1.00 0.00 C ATOM 468 SG CYS A 35 2.578 3.525 7.260 1.00 0.00 S ATOM 0 H CYS A 35 1.174 0.659 5.374 1.00 0.00 H new ATOM 0 HA CYS A 35 2.317 3.145 4.608 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.629 1.171 6.736 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.129 1.957 6.283 1.00 0.00 H new ATOM 472 N ASN A 36 3.861 0.360 3.745 1.00 0.00 N ATOM 473 CA ASN A 36 4.876 -0.196 2.867 1.00 0.00 C ATOM 474 C ASN A 36 4.551 0.173 1.419 1.00 0.00 C ATOM 475 O ASN A 36 5.454 0.434 0.623 1.00 0.00 O ATOM 476 CB ASN A 36 4.913 -1.723 2.968 1.00 0.00 C ATOM 477 CG ASN A 36 6.212 -2.198 3.624 1.00 0.00 C ATOM 478 OD1 ASN A 36 7.181 -2.540 2.966 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.177 -2.198 4.953 1.00 0.00 N ATOM 0 H ASN A 36 3.316 -0.332 4.259 1.00 0.00 H new ATOM 0 HA ASN A 36 5.842 0.211 3.168 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.059 -2.073 3.548 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.823 -2.159 1.973 1.00 0.00 H new ATOM 0 HD21 ASN A 36 6.995 -2.497 5.485 1.00 0.00 H new ATOM 0 HD22 ASN A 36 5.333 -1.899 5.441 1.00 0.00 H new ATOM 485 N PHE A 37 3.260 0.186 1.120 1.00 0.00 N ATOM 486 CA PHE A 37 2.806 0.521 -0.219 1.00 0.00 C ATOM 487 C PHE A 37 3.085 1.991 -0.542 1.00 0.00 C ATOM 488 O PHE A 37 3.659 2.303 -1.584 1.00 0.00 O ATOM 489 CB PHE A 37 1.296 0.283 -0.251 1.00 0.00 C ATOM 490 CG PHE A 37 0.618 0.753 -1.540 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.619 -0.047 -2.639 1.00 0.00 C ATOM 492 CD2 PHE A 37 0.014 1.971 -1.586 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.009 0.389 -3.836 1.00 0.00 C ATOM 494 CE2 PHE A 37 -0.614 2.407 -2.782 1.00 0.00 C ATOM 495 CZ PHE A 37 -0.612 1.608 -3.882 1.00 0.00 C ATOM 0 H PHE A 37 2.515 -0.030 1.782 1.00 0.00 H new ATOM 0 HA PHE A 37 3.331 -0.090 -0.953 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.104 -0.782 -0.119 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.840 0.797 0.595 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.098 -1.015 -2.602 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.012 2.606 -0.713 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.008 -0.247 -4.709 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -1.094 3.374 -2.818 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.089 1.941 -4.792 1.00 0.00 H new ATOM 504 N CYS A 38 2.667 2.854 0.372 1.00 0.00 N ATOM 505 CA CYS A 38 2.865 4.283 0.197 1.00 0.00 C ATOM 506 C CYS A 38 4.370 4.559 0.162 1.00 0.00 C ATOM 507 O CYS A 38 4.816 5.506 -0.483 1.00 0.00 O ATOM 508 CB CYS A 38 2.162 5.089 1.290 1.00 0.00 C ATOM 509 SG CYS A 38 0.333 5.054 1.215 1.00 0.00 S ATOM 0 H CYS A 38 2.192 2.592 1.236 1.00 0.00 H new ATOM 0 HA CYS A 38 2.416 4.603 -0.744 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.479 4.710 2.262 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.494 6.125 1.228 1.00 0.00 H new ATOM 513 N ASN A 39 5.110 3.714 0.865 1.00 0.00 N ATOM 514 CA ASN A 39 6.555 3.854 0.924 1.00 0.00 C ATOM 515 C ASN A 39 7.136 3.692 -0.483 1.00 0.00 C ATOM 516 O ASN A 39 7.999 4.466 -0.895 1.00 0.00 O ATOM 517 CB ASN A 39 7.178 2.781 1.818 1.00 0.00 C ATOM 518 CG ASN A 39 8.683 3.003 1.973 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.182 4.115 1.921 1.00 0.00 O ATOM 520 ND2 ASN A 39 9.377 1.885 2.167 1.00 0.00 N ATOM 0 H ASN A 39 4.736 2.930 1.399 1.00 0.00 H new ATOM 0 HA ASN A 39 6.781 4.839 1.333 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.701 2.798 2.798 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.994 1.795 1.391 1.00 0.00 H new ATOM 0 HD21 ASN A 39 10.390 1.927 2.283 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.897 0.986 2.200 1.00 0.00 H new ATOM 526 N ALA A 40 6.638 2.683 -1.182 1.00 0.00 N ATOM 527 CA ALA A 40 7.096 2.410 -2.533 1.00 0.00 C ATOM 528 C ALA A 40 6.531 3.468 -3.482 1.00 0.00 C ATOM 529 O ALA A 40 7.203 3.886 -4.424 1.00 0.00 O ATOM 530 CB ALA A 40 6.689 0.990 -2.933 1.00 0.00 C ATOM 0 H ALA A 40 5.921 2.044 -0.838 1.00 0.00 H new ATOM 0 HA ALA A 40 8.183 2.465 -2.588 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.033 0.785 -3.947 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.140 0.275 -2.245 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.604 0.897 -2.892 1.00 0.00 H new ATOM 536 N VAL A 41 5.300 3.871 -3.202 1.00 0.00 N ATOM 537 CA VAL A 41 4.636 4.873 -4.020 1.00 0.00 C ATOM 538 C VAL A 41 5.506 6.130 -4.085 1.00 0.00 C ATOM 539 O VAL A 41 5.721 6.685 -5.162 1.00 0.00 O ATOM 540 CB VAL A 41 3.232 5.145 -3.476 1.00 0.00 C ATOM 541 CG1 VAL A 41 2.679 6.463 -4.022 1.00 0.00 C ATOM 542 CG2 VAL A 41 2.288 3.983 -3.789 1.00 0.00 C ATOM 0 H VAL A 41 4.745 3.522 -2.421 1.00 0.00 H new ATOM 0 HA VAL A 41 4.510 4.512 -5.041 1.00 0.00 H new ATOM 0 HB VAL A 41 3.304 5.235 -2.392 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.680 6.633 -3.620 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.334 7.283 -3.726 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.629 6.414 -5.110 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.297 4.202 -3.391 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.224 3.847 -4.869 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.669 3.071 -3.330 1.00 0.00 H new ATOM 552 N VAL A 42 5.984 6.542 -2.920 1.00 0.00 N ATOM 553 CA VAL A 42 6.826 7.723 -2.831 1.00 0.00 C ATOM 554 C VAL A 42 8.079 7.514 -3.683 1.00 0.00 C ATOM 555 O VAL A 42 8.622 8.469 -4.237 1.00 0.00 O ATOM 556 CB VAL A 42 7.143 8.030 -1.366 1.00 0.00 C ATOM 557 CG1 VAL A 42 7.824 9.393 -1.227 1.00 0.00 C ATOM 558 CG2 VAL A 42 5.880 7.958 -0.506 1.00 0.00 C ATOM 0 H VAL A 42 5.804 6.079 -2.029 1.00 0.00 H new ATOM 0 HA VAL A 42 6.305 8.595 -3.226 1.00 0.00 H new ATOM 0 HB VAL A 42 7.837 7.270 -1.006 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.039 9.587 -0.176 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.755 9.394 -1.794 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.164 10.170 -1.612 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.133 8.180 0.531 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.153 8.686 -0.866 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.454 6.957 -0.569 1.00 0.00 H new ATOM 568 N GLU A 43 8.503 6.262 -3.760 1.00 0.00 N ATOM 569 CA GLU A 43 9.683 5.916 -4.535 1.00 0.00 C ATOM 570 C GLU A 43 9.396 6.062 -6.031 1.00 0.00 C ATOM 571 O GLU A 43 10.306 6.315 -6.819 1.00 0.00 O ATOM 572 CB GLU A 43 10.162 4.502 -4.203 1.00 0.00 C ATOM 573 CG GLU A 43 11.673 4.477 -3.968 1.00 0.00 C ATOM 574 CD GLU A 43 12.414 3.976 -5.210 1.00 0.00 C ATOM 575 OE1 GLU A 43 12.189 2.839 -5.649 1.00 0.00 O ATOM 576 OE2 GLU A 43 13.250 4.814 -5.721 1.00 0.00 O ATOM 0 H GLU A 43 8.050 5.473 -3.298 1.00 0.00 H new ATOM 0 HA GLU A 43 10.484 6.606 -4.270 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.646 4.139 -3.314 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.906 3.826 -5.019 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.021 5.478 -3.712 1.00 0.00 H new ATOM 0 HG3 GLU A 43 11.902 3.833 -3.119 1.00 0.00 H new ATOM 582 N SER A 44 8.128 5.895 -6.378 1.00 0.00 N ATOM 583 CA SER A 44 7.710 6.004 -7.765 1.00 0.00 C ATOM 584 C SER A 44 7.250 7.432 -8.061 1.00 0.00 C ATOM 585 O SER A 44 6.488 7.660 -9.001 1.00 0.00 O ATOM 586 CB SER A 44 6.593 5.008 -8.084 1.00 0.00 C ATOM 587 OG SER A 44 7.105 3.753 -8.524 1.00 0.00 O ATOM 0 H SER A 44 7.376 5.685 -5.722 1.00 0.00 H new ATOM 0 HA SER A 44 8.563 5.765 -8.400 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.978 4.857 -7.197 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.945 5.425 -8.855 1.00 0.00 H new ATOM 0 HG SER A 44 6.406 3.266 -9.009 1.00 0.00 H new ATOM 592 N ASN A 45 7.730 8.357 -7.244 1.00 0.00 N ATOM 593 CA ASN A 45 7.377 9.757 -7.408 1.00 0.00 C ATOM 594 C ASN A 45 5.904 9.952 -7.042 1.00 0.00 C ATOM 595 O ASN A 45 5.348 11.030 -7.249 1.00 0.00 O ATOM 596 CB ASN A 45 7.570 10.208 -8.856 1.00 0.00 C ATOM 597 CG ASN A 45 8.622 11.314 -8.951 1.00 0.00 C ATOM 598 OD1 ASN A 45 9.449 11.496 -8.074 1.00 0.00 O ATOM 599 ND2 ASN A 45 8.544 12.041 -10.062 1.00 0.00 N ATOM 0 H ASN A 45 8.361 8.165 -6.466 1.00 0.00 H new ATOM 0 HA ASN A 45 8.024 10.347 -6.759 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.874 9.359 -9.468 1.00 0.00 H new ATOM 0 HB3 ASN A 45 6.623 10.567 -9.258 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.202 12.804 -10.219 1.00 0.00 H new ATOM 0 HD22 ASN A 45 7.826 11.835 -10.757 1.00 0.00 H new ATOM 605 N GLY A 46 5.314 8.894 -6.508 1.00 0.00 N ATOM 606 CA GLY A 46 3.917 8.936 -6.112 1.00 0.00 C ATOM 607 C GLY A 46 3.004 8.563 -7.282 1.00 0.00 C ATOM 608 O GLY A 46 1.807 8.842 -7.254 1.00 0.00 O ATOM 0 H GLY A 46 5.778 8.001 -6.340 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.750 8.249 -5.282 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.666 9.935 -5.755 1.00 0.00 H new ATOM 612 N THR A 47 3.606 7.938 -8.284 1.00 0.00 N ATOM 613 CA THR A 47 2.863 7.524 -9.461 1.00 0.00 C ATOM 614 C THR A 47 2.260 6.134 -9.251 1.00 0.00 C ATOM 615 O THR A 47 1.089 5.908 -9.553 1.00 0.00 O ATOM 616 CB THR A 47 3.803 7.602 -10.665 1.00 0.00 C ATOM 617 OG1 THR A 47 3.859 8.992 -10.972 1.00 0.00 O ATOM 618 CG2 THR A 47 3.201 6.966 -11.921 1.00 0.00 C ATOM 0 H THR A 47 4.600 7.709 -8.304 1.00 0.00 H new ATOM 0 HA THR A 47 2.017 8.186 -9.647 1.00 0.00 H new ATOM 0 HB THR A 47 4.744 7.107 -10.424 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.449 9.134 -11.741 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.909 7.049 -12.746 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.988 5.914 -11.730 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.277 7.482 -12.183 1.00 0.00 H new ATOM 626 N LEU A 48 3.087 5.237 -8.732 1.00 0.00 N ATOM 627 CA LEU A 48 2.650 3.875 -8.476 1.00 0.00 C ATOM 628 C LEU A 48 1.203 3.893 -7.979 1.00 0.00 C ATOM 629 O LEU A 48 0.798 4.814 -7.272 1.00 0.00 O ATOM 630 CB LEU A 48 3.620 3.171 -7.525 1.00 0.00 C ATOM 631 CG LEU A 48 3.589 1.642 -7.547 1.00 0.00 C ATOM 632 CD1 LEU A 48 3.940 1.106 -8.936 1.00 0.00 C ATOM 633 CD2 LEU A 48 4.497 1.060 -6.461 1.00 0.00 C ATOM 0 H LEU A 48 4.057 5.427 -8.482 1.00 0.00 H new ATOM 0 HA LEU A 48 2.663 3.291 -9.396 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.632 3.498 -7.763 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.408 3.504 -6.509 1.00 0.00 H new ATOM 0 HG LEU A 48 2.572 1.318 -7.325 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.911 0.016 -8.924 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.219 1.480 -9.663 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.940 1.439 -9.212 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.457 -0.029 -6.498 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.522 1.391 -6.628 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.160 1.402 -5.483 1.00 0.00 H new ATOM 644 N THR A 49 0.466 2.864 -8.368 1.00 0.00 N ATOM 645 CA THR A 49 -0.927 2.750 -7.970 1.00 0.00 C ATOM 646 C THR A 49 -1.176 1.407 -7.280 1.00 0.00 C ATOM 647 O THR A 49 -0.270 0.582 -7.172 1.00 0.00 O ATOM 648 CB THR A 49 -1.793 2.964 -9.213 1.00 0.00 C ATOM 649 OG1 THR A 49 -2.089 1.644 -9.662 1.00 0.00 O ATOM 650 CG2 THR A 49 -1.011 3.585 -10.372 1.00 0.00 C ATOM 0 H THR A 49 0.806 2.102 -8.954 1.00 0.00 H new ATOM 0 HA THR A 49 -1.192 3.511 -7.236 1.00 0.00 H new ATOM 0 HB THR A 49 -2.638 3.605 -8.960 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.649 1.689 -10.465 1.00 0.00 H new ATOM 0 HG21 THR A 49 -1.672 3.715 -11.229 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.617 4.554 -10.067 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.186 2.928 -10.647 1.00 0.00 H new ATOM 658 N LEU A 50 -2.410 1.228 -6.831 1.00 0.00 N ATOM 659 CA LEU A 50 -2.790 0.000 -6.155 1.00 0.00 C ATOM 660 C LEU A 50 -3.620 -0.864 -7.105 1.00 0.00 C ATOM 661 O LEU A 50 -4.786 -0.567 -7.364 1.00 0.00 O ATOM 662 CB LEU A 50 -3.495 0.312 -4.833 1.00 0.00 C ATOM 663 CG LEU A 50 -3.949 -0.897 -4.013 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.923 -0.585 -2.516 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.324 -1.387 -4.473 1.00 0.00 C ATOM 0 H LEU A 50 -3.160 1.914 -6.923 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.905 -0.578 -5.889 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.823 0.911 -4.218 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.367 0.930 -5.046 1.00 0.00 H new ATOM 0 HG LEU A 50 -3.244 -1.710 -4.185 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.250 -1.461 -1.956 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.909 -0.321 -2.217 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.592 0.250 -2.307 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.623 -2.247 -3.874 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -6.055 -0.588 -4.350 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.275 -1.676 -5.523 1.00 0.00 H new ATOM 676 N SER A 51 -2.989 -1.919 -7.600 1.00 0.00 N ATOM 677 CA SER A 51 -3.654 -2.829 -8.516 1.00 0.00 C ATOM 678 C SER A 51 -4.922 -3.389 -7.868 1.00 0.00 C ATOM 679 O SER A 51 -5.995 -3.359 -8.468 1.00 0.00 O ATOM 680 CB SER A 51 -2.724 -3.969 -8.934 1.00 0.00 C ATOM 681 OG SER A 51 -3.036 -4.464 -10.233 1.00 0.00 O ATOM 0 H SER A 51 -2.023 -2.164 -7.383 1.00 0.00 H new ATOM 0 HA SER A 51 -3.926 -2.272 -9.413 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.692 -3.619 -8.918 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.797 -4.780 -8.210 1.00 0.00 H new ATOM 0 HG SER A 51 -2.419 -5.189 -10.464 1.00 0.00 H new ATOM 686 N HIS A 52 -4.756 -3.888 -6.651 1.00 0.00 N ATOM 687 CA HIS A 52 -5.873 -4.455 -5.916 1.00 0.00 C ATOM 688 C HIS A 52 -5.464 -4.688 -4.460 1.00 0.00 C ATOM 689 O HIS A 52 -4.313 -4.460 -4.092 1.00 0.00 O ATOM 690 CB HIS A 52 -6.385 -5.724 -6.598 1.00 0.00 C ATOM 691 CG HIS A 52 -5.358 -6.827 -6.694 1.00 0.00 C ATOM 692 ND1 HIS A 52 -4.350 -6.832 -7.644 1.00 0.00 N ATOM 693 CD2 HIS A 52 -5.193 -7.959 -5.952 1.00 0.00 C ATOM 694 CE1 HIS A 52 -3.618 -7.922 -7.471 1.00 0.00 C ATOM 695 NE2 HIS A 52 -4.142 -8.620 -6.422 1.00 0.00 N ATOM 0 H HIS A 52 -3.864 -3.911 -6.156 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.706 -3.752 -5.915 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.251 -6.095 -6.050 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.727 -5.472 -7.602 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -5.813 -8.266 -5.122 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.757 -8.208 -8.057 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.785 -9.504 -6.059 1.00 0.00 H new ATOM 703 N PHE A 53 -6.429 -5.139 -3.673 1.00 0.00 N ATOM 704 CA PHE A 53 -6.183 -5.406 -2.266 1.00 0.00 C ATOM 705 C PHE A 53 -5.588 -6.801 -2.068 1.00 0.00 C ATOM 706 O PHE A 53 -5.452 -7.563 -3.024 1.00 0.00 O ATOM 707 CB PHE A 53 -7.537 -5.336 -1.555 1.00 0.00 C ATOM 708 CG PHE A 53 -7.822 -3.986 -0.893 1.00 0.00 C ATOM 709 CD1 PHE A 53 -7.833 -2.851 -1.641 1.00 0.00 C ATOM 710 CD2 PHE A 53 -8.066 -3.922 0.444 1.00 0.00 C ATOM 711 CE1 PHE A 53 -8.098 -1.598 -1.027 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.330 -2.670 1.058 1.00 0.00 C ATOM 713 CZ PHE A 53 -8.342 -1.534 0.310 1.00 0.00 C ATOM 0 H PHE A 53 -7.383 -5.326 -3.983 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.475 -4.679 -1.867 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.326 -5.550 -2.276 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.578 -6.117 -0.796 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.640 -2.902 -2.702 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.059 -4.824 1.038 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.106 -0.696 -1.621 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -8.521 -2.619 2.120 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.545 -0.582 0.777 1.00 0.00 H new ATOM 722 N GLY A 54 -5.250 -7.094 -0.821 1.00 0.00 N ATOM 723 CA GLY A 54 -4.672 -8.385 -0.486 1.00 0.00 C ATOM 724 C GLY A 54 -3.434 -8.670 -1.338 1.00 0.00 C ATOM 725 O GLY A 54 -3.076 -7.874 -2.204 1.00 0.00 O ATOM 0 H GLY A 54 -5.365 -6.460 -0.030 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -4.403 -8.404 0.570 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.412 -9.170 -0.640 1.00 0.00 H new ATOM 729 N LYS A 55 -2.814 -9.808 -1.061 1.00 0.00 N ATOM 730 CA LYS A 55 -1.623 -10.207 -1.791 1.00 0.00 C ATOM 731 C LYS A 55 -1.907 -10.147 -3.293 1.00 0.00 C ATOM 732 O LYS A 55 -3.048 -10.312 -3.720 1.00 0.00 O ATOM 733 CB LYS A 55 -1.135 -11.576 -1.312 1.00 0.00 C ATOM 734 CG LYS A 55 -2.198 -12.650 -1.549 1.00 0.00 C ATOM 735 CD LYS A 55 -1.793 -13.579 -2.696 1.00 0.00 C ATOM 736 CE LYS A 55 -1.656 -15.023 -2.209 1.00 0.00 C ATOM 737 NZ LYS A 55 -0.601 -15.125 -1.176 1.00 0.00 N ATOM 0 H LYS A 55 -3.114 -10.466 -0.342 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.805 -9.515 -1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.219 -11.844 -1.838 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -0.891 -11.528 -0.251 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.342 -13.232 -0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.153 -12.177 -1.779 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.538 -13.528 -3.490 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.848 -13.244 -3.124 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.607 -15.367 -1.801 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.415 -15.675 -3.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.224 -16.094 -1.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.167 -14.459 -1.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.003 -14.894 -0.245 1.00 0.00 H new ATOM 747 N CYS A 56 -0.848 -9.909 -4.054 1.00 0.00 N ATOM 748 CA CYS A 56 -0.969 -9.824 -5.500 1.00 0.00 C ATOM 749 C CYS A 56 -1.294 -11.220 -6.036 1.00 0.00 C ATOM 750 O CYS A 56 -2.201 -11.379 -6.852 1.00 0.00 O ATOM 751 CB CYS A 56 0.294 -9.246 -6.140 1.00 0.00 C ATOM 752 SG CYS A 56 0.002 -8.229 -7.633 1.00 0.00 S ATOM 0 H CYS A 56 0.097 -9.772 -3.696 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.775 -9.138 -5.761 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.814 -8.638 -5.400 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.960 -10.068 -6.402 1.00 0.00 H new